DrugDevCovid19

, is a database collecting anti-COVID-19 compounds derived by computer-aided drug design (CADD). The current version included 779 compounds against 16 target proteins from 181 CADD peer-reviewed publications. Our data mining showed the therapeutic potential of those compounds. Here we organized the data in terms of 2D and 3D structures of compounds, potential binding modes, chemical properties, predicted affinities, drug targets, references to facilitate the development of COVID-19 therapeutics.

Overview

Summary statistics for the database

Number of researches	181
Number of targets
Number of entries
Number of candidates

Target Category

Entries classification statistics

#

Click the donut to show the entries belonging to a target

Entries List
Candidates List
Targets List
All entries (1073 total)

Name	Structure	Sources	Methods	Target	Pocket	References
19-Nortestosterone	9904	Experimental, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Mesterolone	15020	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Oleanolic acid	10494	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Rutin	5280805	Approved, Experimental, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Ursolic acid	64945	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Angiotensin II human Acetate	172197	Drug-like	PLANTS, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.11847381
Cobicistat (GS-9350)	25151504	Approved	PLANTS, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.11847381
GHRP-2	44208944	Drug-like	PLANTS, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.11847381
Indinavir	5362440	Approved	PLANTS, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.11847381
Amitriptyline	2160	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Benzylpenicillin	5904	Approved, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Biltricide	4891	Approved, Investigational, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Chloroquine	2719	Approved, Investigational, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Chlorothiazide	2720	Approved, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Cinacalcet	156419	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Ethoheptazine	6469	Approved, Withdrawn	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Formoterol	3410	Approved, Investigational	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Labetalol	3869	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Levamisole	26879	Approved, Investigational, Vet approved, Withdrawn	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Naphazoline	4436	Approved, Investigational	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Pethidine	4058	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Procainamide	4913	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Terbinafine	1549008	Approved, Investigational, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Tetrahydrozoline	5419	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Ticlopidine	5472	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Ribavirin	37542	Approved	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.lfs.2020.117477
Sofosbuvir	45375808	Approved	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.lfs.2020.117477
Indinavir	5362440	Approved	Autodock Vina, RosettaCommons	Mpro	Catalytic pocket	10.20944/preprints202002.0242.v2
Remdesivir	121304016	Approved, Investigational	Autodock Vina, RosettaCommons	RdRp	Catalytic pocket	10.20944/preprints202002.0242.v2
Remdesivir	121304016	Approved, Investigational	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.lfs.2020.117477
IDX-184	135565589	Drug-like	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.lfs.2020.117477
Apigetrin	5280704	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Catechin	9064	Approved, Withdrawn	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Curcumin	969516	Investigational	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Demethoxycurcumin	5469424	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Epigallocatechin	107905	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Kaempferol	5280863	Experimental	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Luteolin-7-glucoside	5280637	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Naringenin	439246	Experimental	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Oleuropein	56842347	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Quercetin	5280343	Experimental, Investigational	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Pedunculagin	442688	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202003.0277.v1
Punicalin	5388496	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202003.0277.v1
Tercatain	14411426	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202003.0277.v1
Theaflavin	135403798	Drug-like	iDock	RdRp	Catalytic pocket	10.1002/jmv.25761
Atovaqoune	DDC4	Drug-like	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Benzonatate	7699	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Bepotastine	164522	Drug-like	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Darunavir	213039	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Daunorubicin	30323	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Metamizole	3111	Approved, Investigational, Withdrawn	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Mitoxantrone	4212	Approved, Investigational	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Moexpril	DDC3	Drug-like	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Nelfinavir	64143	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Rosuvastatin	446157	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Saquinavir	441243	Approved, Investigational	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
ZINC000152975931	ZINC000152975931	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000152979101	ZINC000152979101	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000541676760	ZINC000541676760	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000541677852	ZINC000541677852	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000543523837	ZINC000543523837	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000543523838	ZINC000543523838	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000544491491	ZINC000544491491	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000544491494	ZINC000544491494	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000636416501	ZINC000636416501	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC001362111980	ZINC001362111980	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC001627499877	ZINC001627499877	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
(E)-1-(2-Hydroxy-4-methoxyphenyl)-3-[3-[(E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one	101502236	Drug-like	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Apiin	5280746	Drug-like	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone)	101526067	Drug-like	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Diacetylcurcumin	6441419	Drug-like	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Diosmin	5281613	Approved, Investigational	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Hesperidin	10621	Approved, Investigational	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Rutin	5280805	Approved, Experimental, Investigational	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Aloe-emodin	10207	Drug-like	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Enoxacin	3229	Approved, Investigational	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Nelfinavir	64143	Approved	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Rhein	10168	Experimental	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Withanolide A	11294368	Drug-like	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Withanolide D	161671	Drug-like	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone	11610052	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.03.009
Methyl rosmarinate	6479915	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.03.009
Myricitrin	5281673	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.03.009
Atovaquone	74989	Approved	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Dasabuvir	56640146	Approved	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Dolutegravir	54726191	Approved	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Doxycycline	54671203	Approved, Investigational, Vet approved	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Maraviroc	3002977	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Saquinavir	441243	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Simeprevir	66576988	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Eucalyptol	2758	Experimental, Nutraceutical	1-click docking ( https://mcule.com/apps/1-click-docking/), Swiss Dock	Mpro	Catalytic pocket	10.20944/preprints202003.0455.v1
CL-275838	163983	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Folinic acid (Leucovorin)	135403648	Approved	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Fostamatinib	11671467	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Itacitinib	53380437	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
ITX5061	56843466	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Oberadilol	3047798	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Pilaralisib	56599306	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Poziotinib	25127713	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Telcagepant	11319053	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Vidupiprant	42641863	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Ziprasidone	60854	Approved	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
(+,-)-Octopamine HCl	102484	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Amiloride hydrochloride	16230	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Aminophylline	9433	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Aminosalicylate Sodium	16051922	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Bemegride	2310	Experimental	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Chromocarb	2741	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Cysteamine HCl	6058	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Methazolamide	4100	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Methoxamine hydrochloride	6081	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Nicotinamide	936	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Propylthiouracil	657298	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Pyrazinamide	1046	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Ribavirin	37542	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Telbivudine	159269	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Temozolomide	5394	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Tioxolone	72139	Experimental	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Triflusal	9458	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Vitamin B12	5311498	Approved, Nutraceutical	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Zonisamide	5734	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Nigellidine	136828302	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202004.0079.v1
α-Hederin	1464054	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202004.0079.v1
ABT450 (Paritaprevir)	45110509	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Asunaprevir	16076883	Approved, Investigational, Withdrawn	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
CGP42112A	123794	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Galidesivir	10445549	Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Indinavir	5362440	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Lopinavir	92727	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Marboran (Methisazone)	667492	Experimental	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Remdesivir	121304016	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Ritonavir	392622	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Cinanserin	5475158	Drug-like	Glide,Free energy perturbation	Mpro	Catalytic pocket	10.1038/s41586-020-2223-y
Azithromycin	447043	Approved	MOE (pharmacophore-based search and docking)	Mpro	Catalytic pocket	10.26434/chemrxiv.12093900.v1
Carfilzomib	11556711	Approved, Investigational	MOE (pharmacophore-based search and docking)	Mpro	Catalytic pocket	10.26434/chemrxiv.12093900.v1
Cyclosporine A	5284373	Approved, Investigational, Vet approved	MOE (pharmacophore-based search and docking)	Mpro	Catalytic pocket	10.26434/chemrxiv.12093900.v1
Jensenone	11594161	Drug-like	1-click docking ( https://mcule.com/apps/1-click-docking/), Swiss Dock	Mpro	Catalytic pocket	10.5281/zenodo.3748477
Darunavir	213039	Approved	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Nat-1	Not available	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Remdesivir	121304016	Approved, Investigational	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Saquinavir	441243	Approved, Investigational	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Syn-16	Not available	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Lopinavir	92727	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1752802
Oseltamivir	65028	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1752802
Ritonavir	392622	Approved, Investigational	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1752802
Comp19	DDC9	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Comp27	DDC5	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Comp30	DDC6	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Comp39	DDC7	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Comp77	DDC8	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Carfilzomib	11556711	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Compound-23727975	23727975	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Elbasvir	71661251	Approved	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Eravacycline	54726192	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Lopinavir	92727	Approved	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Valrubicin	454216	Approved	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Darunavir	213039	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1039/D0RA01899F
Indinavir	5362440	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1039/D0RA01899F
Anidulafungin	166548	Approved, Investigational	SwissDock, MD	RdRp	Catalytic pocket	10.31219/osf.io/urxwh
Penciclovir	135398748	Approved	SwissDock, MD	RdRp	Catalytic pocket	10.31219/osf.io/urxwh
Suramin	5361	Investigational	SwissDock, MD	RdRp	Catalytic pocket	10.31219/osf.io/urxwh
Fluvastatin	446155	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.5114/aoms.2020.94655
Lovastatin	53232	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.5114/aoms.2020.94655
Pitavastatin	5282452	Approved	Autodock Vina	Mpro	Catalytic pocket	10.5114/aoms.2020.94655
Rosuvastatin	446157	Approved	Autodock Vina	Mpro	Catalytic pocket	10.5114/aoms.2020.94655
Loprazolam	3033860	Experimental	Autodock 4.2, MD	TMPRSS2	Catalytic pocket	10.1080/07391102.2020.1758791
Lurasidone	213046	Approved, Investigational	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1758791
Rubitecan	472335	Investigational	Autodock 4.2, MD	TMPRSS2	Catalytic pocket	10.1080/07391102.2020.1758791
Talampicillin	71447	Experimental	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1758791
ZINC103558522	ZINC103558522	Drug-like	Autodock 4.2, MD	TMPRSS2	Catalytic pocket	10.1080/07391102.2020.1758791
ZINC12481889	ZINC12481889	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1758791
ZINC15988935	ZINC15988935	Drug-like	Autodock 4.2, MD	TMPRSS2	Catalytic pocket	10.1080/07391102.2020.1758791
ZINC702323	ZINC702323	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1758791
cmp1	DDC18	Drug-like	Autodock Vina, Glide, MD	nsp13	ATP binding site	10.1016/j.jpha.2020.04.008
cmp11	DDC20	Drug-like	Autodock Vina, Glide, MD	nsp13	ATP binding site	10.1016/j.jpha.2020.04.008
cmp12	DDC11	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp14	DDC12	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp15	DDC21	Drug-like	Autodock Vina, Glide, MD	nsp13	ATP binding site	10.1016/j.jpha.2020.04.008
cmp17	DDC13	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp17a	DDC16	Drug-like	Autodock Vina, Glide, MD	RdRp	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp18	DDC14	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp2	DDC15	Drug-like	Autodock Vina, Glide, MD	RdRp	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp21	DDC17	Drug-like	Autodock Vina, Glide, MD	RdRp	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp3	DDC10	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp3a	DDC19	Drug-like	Autodock Vina, Glide, MD	nsp13	ATP binding site	10.1016/j.jpha.2020.04.008
3,4,5-tricaffeoylquinic acid	6440783	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
3,5-Dicaffeoylquinic acid	6474310	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
3-O-caffeoylquinic	DDC22	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Absinthin	442138	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Absinthin	442138	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Anabsinthin	44558930	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Chrysoeriol 8-C-glucoside	44258170	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Delphinidin 3-O-glucoside	443650	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Dicaffeoylquinic acid	12358846	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Isosakuranetin 7-O-neohesperidoside	442456	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Oleanolic acid	10494	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Petunidin 3-O-glucoside	443651	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Piperolactam A	3081016	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin 3-glucuronide-7-glucoside	44259245	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin 3-glucuronide-7-glucoside	44259245	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin 3-vicianoside	44259139	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin 3-vicianoside	44259139	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin-7-O-galactoside	DDC23	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Riboflavin	493570	Approved, Investigational, Nutraceutical, Vet approved	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Schaftoside	442658	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Acetoside	5281800	Investigational	Discovery (LigandFitDock)	Mpro	Catalytic pocket	10.1016/j.jep.2020.112932
Glyasperin F	392442	Drug-like	Discovery (LigandFitDock)	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jep.2020.112932
Isorhamnetin	5281654	Drug-like	Discovery (LigandFitDock)	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jep.2020.112932
Andrographolide	5318517	Investigational	DOCK6	Mpro	Catalytic pocket	10.1080/07391102.2020.1760136
3-phenyllactic acid	3848	Drug-like	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Caffeic acid	689043	Experimental, Investigational	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Caffeic acid phenylethyl ester (CAPE)	5281787	Drug-like	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Chrysin	5281607	Experimental	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Galangin	5281616	Drug-like	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Lumichrome	5326566	Experimental	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Cobicistat	25151504	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1757510
Darunavir	213039	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1757510
Lopinavir	92727	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1757510
Ritonavir	392622	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1757510
Crocin	5281233	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1758790
Digitoxigenin	4369270	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1758790
β-Eudesmol	91457	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1758790
Antrafenine	68723	Approved	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Antrafenine	68723	Approved	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Aticaprant	44129648	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Bemcentinib	46215462	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Conivaptan	151171	Approved, Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
DB02449	444789	Experimental	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
DB03067	657141	Experimental	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Entrectinib	25141092	Approved, Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Genz-10850	447767	Experimental	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Itacitinib	53380437	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Lifirafenib	89670174	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Lifitegrast	11965427	Approved	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
MK-3207	25019940	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
PF-04457845	24771824	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Phthalocyanine	86280045	Drug-like	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Ridinilazole	16659285	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
SAR-125844	25182860	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Siramesine	9829526	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Sonidegib	24775005	Approved, Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Tegobuvir	23649154	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
TG-100801	11973736	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Tirilazad	104903	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
a-ketoamide-11r	DDC25	Drug-like	Autodock Vina, Gold, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1761883
Baicalin	64982	Drug-like	Autodock Vina, Gold, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1761883
Cyanidin 3-glucoside	197081	Drug-like	Autodock Vina, Gold, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1761883
Resveratrol	445154	Investigational	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1762743
Saikosaponin U	100958092	Drug-like	Glide	S-glycoprotein	S2 subunit	10.1080/07391102.2020.1762741
Emetine	10219	Experimental	EADock	Mpro	Catalytic pocket	10.1080/07391102.2020.1763201
Hesperidin	10621	Approved, Investigational	EADock	Mpro	Catalytic pocket	10.1080/07391102.2020.1763201
Indinavir	5362440	Approved	EADock	Mpro	Catalytic pocket	10.1080/07391102.2020.1763201
Rutin	5280805	Approved, Experimental, Investigational	EADock	Mpro	Catalytic pocket	10.1080/07391102.2020.1763201
Isothymol	10364	Drug-like	MOE, MD	ACE2	Catalytic pocket	10.1080/07391102.2020.1763199
Disulfiram	3117	Approved	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764393
Chlorogenic acid	1794427	Investigational	Autodock 4.2	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jff.2020.104016
Phillyrin	101712	Drug-like	Autodock 4.2	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jff.2020.104016
Narcissoside	5481663	Drug-like	Molegro Virtual Docker software (MVD)	Mpro	Catalytic pocket	10.1016/j.bj.2020.05.002
10-Hydroxyusambarensine	10433813	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764868
22-Hydroxyhopan-3-one	DDC26	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764868
6-Oxoisoiguesterin	21575473	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764868
Cryptoquindoline	9981100	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764868
Birinapant	49836020	Investigational	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Leupeptin	72429	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Lypressin	644076	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Nelfinavir	64143	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Octreotide	448601	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Pepstatin	5478883	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside	DDC30	Drug-like	Unknown	Mpro	Catalytic pocket	10.1039/D0RA03582C
Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-glucopyranoside	DDC29	Drug-like	Unknown	Mpro	Catalytic pocket	10.1039/D0RA03582C
Isorhamnetin-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside (narcissin)	DDC27	Drug-like	Unknown	Mpro	Catalytic pocket	10.1039/D0RA03582C
Kaempferol-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside	DDC28	Drug-like	Unknown	Mpro	Catalytic pocket	10.1039/D0RA03582C
(-)-taxifolin	712316	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Amprenavir	65016	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Apixaban	10182969	Approved	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Betrixaban	10275777	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-1	DDC31	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-10	DDC32	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-11	DDC33	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-12	DDC34	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-2	DDC35	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-3	DDC36	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-4	DDC37	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-5	DDC38	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-6	DDC39	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-7	DDC40	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-8	DDC41	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-9	DDC42	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Glecaprevir	66828839	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Lorecivivint	135565709	Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Nelfinavir	64143	Approved	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Rhamnetin	5281691	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Rivaroxaban	9875401	Approved	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Saquinavir	441243	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Voxilaprevir	89921642	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Alprazolam	2118	Approved, Illicit, Investigational	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Carprofen	2581	Approved, Vet approved, Withdrawn	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Celecoxib	2662	Approved, Investigational	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Ethyl biscoumacetate	54685524	Withdrawn	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Perampanel	9924495	Approved	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Sarafloxacin	56208	Vet approved, Withdrawn	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Trovafloxacin	62959	Approved, Investigational, Withdrawn	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
ledipasvir	67505836	Approved	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
ledipasvir	67505836	Approved	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
ledipasvir	67505836	Approved	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
ledipasvir	67505836	Approved	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Ledipasvir	67505836	Approved	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Chlorhexidine	9552079	Approved, Vet approved	Molegro virtualdocker software 6.0 (MVD)	RdRp	Catalytic pocket	10.1016/j.mjafi.2020.05.005
Remdesivir	121304016	Approved, Investigational	Molegro virtualdocker software 6.0 (MVD)	RdRp	Catalytic pocket	10.1016/j.mjafi.2020.05.005
Amodiaquine	2165	Approved, Investigational	Autodock 4.2	Mpro	Catalytic pocket	10.3390/ijms21113922
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1042/BSR20201256
Maraviroc	3002977	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1042/BSR20201256
(4Z,6E)‐1,5‐dihydroxy‐1,7‐bis(4‐hydroxyphenyl)hepta‐4,6‐dien‐3‐one	DDC43	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1776157
Tetrahydroxycurcumin	129762283	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1776157
DTQ (Dithymoquinone)	398941	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.1080/07391102.2020.1775129
Lopinavir	92727	Approved	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2020.06.016
Ritonavir	392622	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2020.06.016
Tipranavir	54682461	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2020.06.016
Berberine	2353	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Bicylogermecrene	DDC44	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Crysophanic acid	10208	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Hesperetin	72281	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Indican	441564	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Indigo	10215	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Indirubin	10177	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Rhein	10168	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Tryptanthrine	73549	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
β-caryophyllene	5281515	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
β-sitosterol	222284	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Saquinavir	441243	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5280343	DDC48	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5280445	DDC47	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5280805	DDC46	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5280863	DDC49	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5458190	DDC50	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
Paromomycin	165580	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.ijid.2020.06.063
Paromomycin	165580	Approved, Investigational	Glide, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.ijid.2020.06.063
Betamethasone	9782	Approved, Vet approved	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
Dexamethasone	5743	Approved, Investigational, Vet approved	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
ECG (Epigallocatechin)	107905	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
EGCG (Epigallocatechin gallate)	65064	Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
GCG (Gallocatechin gallate)	199472	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
IH-009	DDC51	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-015	DDC52	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-017	DDC53	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-020	DDC54	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-023	DDC55	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-027	DDC56	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-037	DDC57	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-038	DDC58	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-040	DDC59	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-043	DDC60	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-046	DDC61	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-047	DDC62	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
Cucurbitacin E	5281319	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1778537
Orientin	5281675	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1778537
Paritaprevir	45110509	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1782768
Simeprevir	24873435	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1782768
Calycin	54694371	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10118-x
Rhizocarpic acid	54733074	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10118-x
Phenformin	8249	Approved, Investigational, Withdrawn	Glide, MD	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1784291
Quercetin	5280343	Experimental, Investigational	Glide, MD	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1784291
Ritonavir	392622	Approved, Investigational	Glide, MD	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1784291
ABT450 (Paritaprevir)	45110509	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Asunaprevir	16076883	Approved, Investigational, Withdrawn	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
CGP42112A	123794	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Galidesivir	10445549	Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Indinavir	5362440	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Lopinavir	92727	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Marboran	667492	Experimental	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Remdesivir	121304016	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Ritonavir	392622	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Hydroxyxhloroquine	DDC63	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.molstruc.2020.128595
TMB607	513956	Investigational	induced fit docking, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1786459
TMC-310911	53361968	Investigational	induced fit docking, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1786459
Galidesivir	10445549	Investigational	MOE	RdRp	Catalytic pocket	10.1186/s12967-020-02439-0
Remdesivir	121304016	Approved, Investigational	MOE	RdRp	Catalytic pocket	10.1186/s12967-020-02439-0
Ribavirin	37542	Approved	MOE	RdRp	Catalytic pocket	10.1186/s12967-020-02439-0
Sofosbuvir	45375808	Approved	MOE	RdRp	Catalytic pocket	10.1186/s12967-020-02439-0
BMS195614	445091	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
Eptifibatide acetate	123610	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
GNF-5	44129660	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
GR 127935 hydrochloride hydrate	11497466	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
GSK1838705A	25182616	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
KT185	53364498	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
KT203	53364510	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
RS504393	9953769	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
RS504393	9953769	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
TNP	16760513	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
Z1302426228	DDC66	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z1343129850	DDC67	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z16215674	DDC68	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z2228348553	DDC65	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z2239044677	DDC70	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z2760938911	DDC69	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z56786758	DDC71	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z595015370	DDC64	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Montelukast	5281040	Approved	Protein‐Ligand ANT System (PLANTS)	Mpro	Catalytic pocket	10.1002/jmv.26299
Montelukast	5281040	Approved	Protein‐Ligand ANT System (PLANTS)	RdRp	Catalytic pocket	10.1002/jmv.26299
Acarbose	41774	Drug-like	SiteMap, Glide, MD	nsp1	Predicted binding site 1	10.1007/s12038-020-00069-8
Brivudine	446727	Approved, Investigational	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Cidofovir	60613	Approved	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Edoxudine	66377	Approved, Investigational, Withdrawn	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Esculin	5281417	Approved	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Glycyrrhizic Acid	14982	Approved, Experimental	SiteMap, Glide, MD	nsp1	Predicted binding site 1	10.1007/s12038-020-00069-8
Iopromide	3736	Approved	SiteMap, Glide, MD	nsp1	Predicted binding site 1	10.1007/s12038-020-00069-8
Remdesivir	121304016	Approved, Investigational	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
SN00003832	DDC73	Drug-like	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
SN00003849	DDC72	Drug-like	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
SN00216190	DDC74	Drug-like	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Amprenavir	65016	Approved, Investigational	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Ceftazidime	5481173	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Ceftin	6321416	Drug-like	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Indinavir	5362440	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Ivermectin	6321424	Drug-like	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Neomycin	8378	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Cobicistat	25151504	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1791958
DB02388	447873	Experimental	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1791958
2-(2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl)phenol	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.1080/07391102.2020.1794969
2-(2-amino-5-(naphthalen-2-yl)pyrimidin-4-yl)phenol	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.1080/07391102.2020.1794969
2-(2-amino-5-(p-tolyl) pyrimidin-4-yl)phenol	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.1080/07391102.2020.1794969
Examorelin	6918297	Drug-like	Glide	RdRp	Catalytic pocket	10.1016/j.heliyon.2020.e04502
Lypressin	644076	Approved	Glide	RdRp	Catalytic pocket	10.1016/j.heliyon.2020.e04502
Ornipressin	14257660	Experimental	Glide	RdRp	Catalytic pocket	10.1016/j.heliyon.2020.e04502
Polymixin B1	4868	Drug-like	Glide	RdRp	Catalytic pocket	10.1016/j.heliyon.2020.e04502
Burixafor	44479007	Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Diniprofylline	71692	Drug-like	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Edotecarin	9808998	Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Fluprofylline	65636	Drug-like	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Lividomycin	72394	Experimental	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
MLN-4760	448281	Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Pemetrexed	135410875	Approved, Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Quisinostat	11538455	Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Spirofylline	3086451	Drug-like	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Alatrofloxacin	3086677	Approved, Withdrawn	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Alatrofloxacin	3086677	Approved, Withdrawn	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Batefenterol	10372836	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Batefenterol	10372836	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Batefenterol	10372836	Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
CP-609754	46208720	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
CP-609754	46208720	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Danofloxacin	71335	Experimental, Vet approved	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Difloxacin	56206	Vet approved	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Dovitinib	135398510	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Elvitegravir	5277135	Approved	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Elvitegravir	5277135	Approved	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Garenoxacin	124093	Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
GSK-256066	9827968	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
GSK-256066	9827968	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
LGD-2226	11560224	Experimental	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Oxolinic acid	4628	Experimental	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Oxolinic acid	4628	Experimental	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Oxolinic acid	4628	Experimental	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Pelitinib	6445562	Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Quarfloxin	11635763	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Quarfloxin	11635763	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Quinoline,1,2,3,4-tetrahydro-1-[(2-phenylcyclopropyl)sulfonyl]-trans-(8CI)	98459	Drug-like	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Rebamipide	5042	Approved, Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Rilapladib	9918381	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Rilapladib	9918381	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Rilapladib	9918381	Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Rilapladib	9918381	Investigational	iGEMDOCK,Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Saquinavir	441243	Approved, Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Saquinavir	441243	Approved, Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Saquinavir	441243	Approved, Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Sitafloxacin	461399	Drug-like	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Calendoflaside	14238620	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1796799
Isorhamnetin-3-O-beta-D-Glucoside	5318645	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1796799
Rutin	5280805	Approved, Experimental, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1796799
Aclerasteride	Not available	Drug-like	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
Anatibant	9831652	Investigational	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Aplidin	73313844	Drug-like	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
BMSC‐0013	46936399	Drug-like	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Brilacidin	25023695	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Candesartan Cilexetil	2540	Approved	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Carumonam	6540466	Experimental	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
Cilazapril	56330	Approved	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Darolutamide	67171867	Approved, Investigational	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
DB02747	5288637	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
DB03082	448605	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
DB03311	448662	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
DB04692	23304231	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
DB05616	9846537	Investigational	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
DB07451	445332	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
DB07533	137349058	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
DB07665	9867609	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
DB08656	24941262	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
ENMD‐981693	DDC75	Drug-like	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Eribaxaban	11634458	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Felypressin	14257662	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Flovagatran	Not available	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Granotapide	11607299	Investigational	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
Indinavir	5362440	Approved	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Indisulam	216468	Investigational	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Picotamide	4814	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Pilaralisib	56599306	Investigational	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Pralatrexate	148121	Approved, Investigational	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
Propamidine	4949	Approved	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Rebamipide	5042	Approved, Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Ritonavir	392622	Approved, Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Samatasvir	58310140	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Saquinavir	441243	Approved, Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Sovaprevir	53362096	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Tiracizine	71264	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Tomivosertib	118598754	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Zabofloxacin	10388396	Drug-like	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Ziprasidone	60854	Approved	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
2-Hydroxyseneganolide	102019659	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
7-Deacetyl-7-benzoylgedunin	52952112	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.compbiomed.2020.103936
7-Deacetyl-7-benzoylgedunin	52952112	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
7-Deacetylgedunin	3034112	Drug-like	Autodock Vina, MD	PL-PRO	S1/S2 pockets	10.1016/j.compbiomed.2020.103936
7-Deacetylgedunin	3034112	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Azadiradionolide	70697889	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Corosolic acid	6918774	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Epoxyazadiradione	49863985	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Gedunin	12004512	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Gedunin	12004512	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina, MD	PL-PRO	S1/S2 pockets	10.1016/j.compbiomed.2020.103936
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Glycyrrhizinic acid	14982	Approved, Experimental	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Limonin	179651	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Limonin	179651	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Limonin glucoside	24820753	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Maslinic acid	73659	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Maslinic acid	73659	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Obacunone	119041	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Obacunone	119041	Drug-like	Autodock Vina, MD	PL-PRO	S1/S2 pockets	10.1016/j.compbiomed.2020.103936
Obacunone	119041	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Obacunone	119041	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Oleanane	9548717	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Ursolic acid	64945	Experimental	Autodock Vina, MD	PL-PRO	S1/S2 pockets	10.1016/j.compbiomed.2020.103936
Ursolic acid	64945	Experimental	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
EGCG	65064	Investigational	Autodock 4.2	RdRp	Catalytic pocket	10.1080/07391102.2020.1796810
Theaflavin 3,3'-digallate	136277567	Drug-like	Autodock 4.2	RdRp	Catalytic pocket	10.1080/07391102.2020.1796810
Theaflavin-3’-gallate	DDC76	Drug-like	Autodock 4.2	RdRp	Catalytic pocket	10.1080/07391102.2020.1796810
Theaflavin-3’-O-gallate	71307578	Drug-like	Autodock 4.2	RdRp	Catalytic pocket	10.1080/07391102.2020.1796810
Baicalin	64982	Drug-like	Autodock 4.2, PatchDock	S-glycoprotein	S2 subunit	10.33263/BRIAC111.84828501
Compound-1	DDC77	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-10	DDC78	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-11	DDC79	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-12	DDC80	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-13	DDC81	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-14	DDC82	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-15	DDC83	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-16	DDC84	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-17	DDC85	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-18	DDC86	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-19	DDC87	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-2	DDC88	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-20	DDC89	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-3	DDC90	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-4	DDC91	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-5	DDC92	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-6	DDC93	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-7	DDC94	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-8	DDC95	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-9	DDC96	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Iodixanol	3724	Approved	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Iotrolan	3738	Approved	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Nelfinavir	64143	Approved	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Pralmorelin	6918245	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Ritonavir	392622	Approved, Investigational	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Saquinavir	441243	Approved, Investigational	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Dipyridamole	3108	Approved	Glide,Free energy perturbation	Mpro	Catalytic pocket	10.1016/j.apsb.2020.04.008
Cangrelor	9854012	Approved	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Cobicistat	25151504	Approved	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Cyclosieversiodide-A	DDC97	Drug-like	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Fortovase (Saquinavir)	441243	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Hopeaphenol	495605	Drug-like	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Iopromide	3736	Approved	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
(4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid	103832951	Drug-like	Unknown	Mpro	Catalytic pocket	10.1016/j.molliq.2020.113968
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate	445794	Drug-like	Unknown	Mpro	Catalytic pocket	10.1016/j.molliq.2020.113968
Ritonavir	392622	Approved, Investigational	Unknown	Mpro	Catalytic pocket	10.1016/j.molliq.2020.113968
Berberine	2353	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1803968
3,4,5-Tri-O-galloylquinic acid	127406	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Calonysterone	101281312	Drug-like	Autodock Vina, MD	PL-PRO	S3/S4 pockets	10.1016/j.arabjc.2020.08.004
Chrysophanol 8-(6-galloylglucoside)	78384671	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Chrysophanol 8-(6-galloylglucoside)	78384671	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Isocodonocarpine	DDC98	Drug-like	Autodock Vina, MD	PL-PRO	S3/S4 pockets	10.1016/j.arabjc.2020.08.004
Iso-mulbel-rochromene	196583	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Kaempferol 7-(6″-galloylglucoside)	74978085	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Luteolin 7-rutinoside	44258082	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Withanolide A	11294368	Drug-like	Autodock Vina, MD	PL-PRO	S3/S4 pockets	10.1016/j.arabjc.2020.08.004
Diosgenin	99474	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.1016/j.jff.2020.104149
Diosgenin	99474	Drug-like	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jff.2020.104149
Diosgenin	99474	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jff.2020.104149
Diosgenin	99474	Drug-like	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.jff.2020.104149
Birinapant	49836020	Investigational	FlexX	Mpro	Catalytic pocket	10.1080/07391102.2020.1805019
Dynasore	135533054	Drug-like	FlexX	Mpro	Catalytic pocket	10.1080/07391102.2020.1805019
Leucovorin	135403648	Approved	FlexX	Mpro	Catalytic pocket	10.1080/07391102.2020.1805019
Mitoxantrone	4212	Approved, Investigational	FlexX	Mpro	Catalytic pocket	10.1080/07391102.2020.1805019
(R)-boceprevir	10324367	Approved, Withdrawn	SCARdock, Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.csbj.2020.08.016
(S)-boceprevir	10324367	Approved, Withdrawn	SCARdock, Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.csbj.2020.08.016
Aceneuramic acid	14017587	Investigational	SCARdock, Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.csbj.2020.08.016
Lodoxamide	44564	Approved	SCARdock, Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.csbj.2020.08.016
CM02	DDC99	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
CM06	DDC100	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
CM07	DDC101	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine	62755740	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
SFY (Sulfapyridine)	5336	Approved	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
T1J	787400	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
T47	19325187	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
T7D	20754800	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte	44257986	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Somniferine	14106343	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Tinocordiside	177384	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Ursolic acid	64945	Experimental	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Vicenin	3084407	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Withanoside V	10700345	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Mearnsitrin	6918652	Drug-like	Molecular Operating Environment® 2019 program	Mpro	Catalytic pocket	10.1039/D0RA05679K
Myricitrin	5281673	Drug-like	Molecular Operating Environment® 2019 program	Mpro	Catalytic pocket	10.1039/D0RA05679K
Quercetin 3-O-β-D-glucoside	5280804	Investigational	Molecular Operating Environment® 2019 program	Mpro	Catalytic pocket	10.1039/D0RA05679K
Rutin	5280805	Approved, Experimental, Investigational	Molecular Operating Environment® 2019 program	Mpro	Catalytic pocket	10.1039/D0RA05679K
Apixaban	10182969	Approved	GOLD	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117963
Ivermectin	6321424	Drug-like	Autodock Vina	S-glycoprotein	ACE2:S-glycoprotein	10.21873/invivo.12134
Boceprevir	10324367	Approved, Withdrawn	Fluorescence resonance energy transfer (FRET) enzymatic assays	Mpro	Catalytic pocket	10.1038/s41467-020-18233-x
GC376	71481119	Drug-like	Fluorescence resonance energy transfer (FRET) enzymatic assays	Mpro	Catalytic pocket	10.1038/s41467-020-18233-x
4-(3,4-Dihydroxyphenyl)-7-methoxy-5-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-2H-1-benzopyran-2-one	DDC103	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Kaempferol 3-O-β–rutinoside	DDC102	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Peonidin 3-O-glucoside	443654	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Quercetin 3-O-α-L-arabinopyranoside	DDC104	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Quercetin-3-D-xyloside	5878729	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Toremifene	3005573	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	S2 subunit	10.1021/acs.jproteome.0c00397
Toremifene	3005573	Approved, Investigational	Autodock Vina, MD	nsp14	Methyltransferase active site	10.1021/acs.jproteome.0c00397
Doxycycline	54671203	Approved, Investigational, Vet approved	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.lfs.2020.118080
Minocycline	54675783	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.lfs.2020.118080
Aprepitant	135413536	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
Arbutin	440936	Approved	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
Barnidipine	443869	Experimental	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
Terbutaline	5403	Approved	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
Tipiracil	6323266	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
7-methyl-guanosine-5′-triphosphate-5′-guanosine	135442196	Experimental	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Fidaxomicin	10034073	Approved	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Ivermectin	6321424	Drug-like	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Rifabutin	135398743	Approved, Investigational	Autodock Vina, PharmaGIST, ZINCPharmer, MD	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Rifapentine	135403821	Approved, Investigational	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
ZINC09128258	ZINC09128258	Drug-like	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
ZINC09883305	ZINC09883305	Drug-like	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Salvanolic acid A	Not available	Drug-like	Autodock Vina, XP docking	Mpro	Catalytic pocket	10.2174/1570163817999200918103705
Dihydroergocryptine	114948	Approved	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Enasidenib	89683805	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Irinotecan	60838	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Levomefolic acid	135398561	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Nilotinib	644241	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Siponimod	44599207	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Sorafenib	216239	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
2,3‐Dihydrowithaferin A	15411208	Drug-like	Autodock 4.2, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/ptr.6868
Withanolide R	101281364	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1002/ptr.6868
Amphotericin B	5280965	Approved, Investigational	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Diammonium Glycyrrhizinate	656656	Drug-like	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Digitoxin	441207	Approved, Investigational	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Ivermectin	6321424	Drug-like	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Rapamycin	5284616	Approved, Investigational	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Rifaximin	6436173	Approved, Investigational	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Cilostazol	2754	Approved, Investigational	Molecular Docking Server (https://www.dockingserver.com)	Mpro	Catalytic pocket	10.1002/ddr.21743
Cilostazol	2754	Approved, Investigational	Molecular Docking Server (https://www.dockingserver.com)	S-glycoprotein	S2 subunit	10.1002/ddr.21743
DOX	DDC105	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1089/omi.2020.0071
Halofantrine	37393	Approved	Glide	Mpro	Catalytic pocket	10.1089/omi.2020.0071
Mefloquine	4046	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1089/omi.2020.0071
Compound-132531950	132531950	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-134815261	134815261	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-15942730	15942730	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-441243 (Saquinavir)	441243	Approved, Investigational	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-446837 (JE-2147)	446837	Experimental	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-451415 (Aclarubicin)	451415	Investigational	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-46178275	46178275	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-53361968 (TMC-310911)	53361968	Investigational	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-644196	644196	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-9828551	9828551	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound 11	DDC111	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	RdRp	Catalytic pocket	10.1080/07391102.2020.1835719
Compound 14	DDC109	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1835719
Compound 23	DDC106	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1835719
Compound 6	DDC110	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	RdRp	Catalytic pocket	10.1080/07391102.2020.1835719
Compound 7	DDC108	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1835719
Compound 8	DDC107	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1835719
Compounds 25 (calebin-A)	637429	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1835719
Compounds 4 (1-(4-hydroxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione)	68738786	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1835719
Compounds 6 (tetrahydroxycurcumin)	129762283	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1835719
Bedaquiline	5388906	Approved	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Boceprevir	10324367	Approved, Withdrawn	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Efonidipine	119171	Experimental	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Lercanidipine	65866	Approved, Investigational	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Manidipine	4008	Approved, Investigational	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Baicalein	5281605	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Columbin	188289	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Ganodermanontriol	3001811	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Jatrorrhizine	72323	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Meloxicam	54677470	Approved, Vet approved	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Myricetin	5281672	Experimental	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Nafamostat	4413	Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Proanthocyanidin A2	124025	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Amrubicin	3035016	Investigational	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Bromocriptine	31101	Approved, Investigational	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Daunorubicin	30323	Approved	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Ergoloid (Dihydroergocristine)	107715	Approved, Experimental	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Ergotamine	8223	Approved	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
ketotifen-N-glucuronide	131769917	Drug-like	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Meclocycline	54676539	Investigational	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
N-trifluoroacetyladriamycin	73551	Drug-like	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
ZINC14880001 (5a-reductase-inhibitor)	ZINC14880001	Drug-like	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Top1Comp	DDC112	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 2	10.1016/j.molliq.2020.114734
Top2Comp	DDC113	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 1	10.1016/j.molliq.2020.114734
Top3Comp	DDC114	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 2	10.1016/j.molliq.2020.114734
Top4Comp	DDC115	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 3	10.1016/j.molliq.2020.114734
Top5Comp	DDC116	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 2	10.1016/j.molliq.2020.114734
Amprenavir	65016	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Atazanavir	148192	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Darunavir	213039	Approved	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Fosamprenavir	131536	Approved	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Indinavir	5362440	Approved	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Lopinavir	92727	Approved	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Paritaprevir	45110509	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Ritonavir	392622	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Saquinavir	441243	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Tipranavir	54682461	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Broussoflavonol F	9866908	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1016/j.jksus.2020.101234
Glyasperin A	5481963	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1016/j.jksus.2020.101234
Eltrombopag	135449332	Approved	Autodock Vina	S-glycoprotein	ACE2:S-glycoprotein	10.1016/j.meegid.2020.104419
Curcumin	969516	Investigational	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Diosgenin	99474	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Ethyl brevifolincarboxylate	5487248	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Glycyrrhizic acid	14982	Approved, Experimental	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Ladanein	3084066	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Quercitrin	5280459	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Theaflavin	135403798	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
U18666A	9954082	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Boceprevir	10324367	Approved, Withdrawn	iGEMDOCK,Protease Inhibition Assays, Cytotoxicity Assays, Antiviral Cytopathic Effect Assays	Mpro	Catalytic pocket	10.1021/acsnano.0c07383
Nelfinavir	64143	Approved	iGEMDOCK,Protease Inhibition Assays, Cytotoxicity Assays, Antiviral Cytopathic Effect Assays	Mpro	Catalytic pocket	10.1021/acsnano.0c07383
Telaprevir	3010818	Approved, Withdrawn	iGEMDOCK,Protease Inhibition Assays, Cytotoxicity Assays, Antiviral Cytopathic Effect Assays	Mpro	Catalytic pocket	10.1021/acsnano.0c07383
Ritonavir	392622	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s10930-020-09945-6
TMC-310911	53361968	Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s10930-020-09945-6
ChloViD2020	Not available	Drug-like	Autodock Vina	RdRp	Catalytic pocket	10.1007/s11030-020-10169-0
CoViTris2020	Not available	Drug-like	Autodock Vina	RdRp	Catalytic pocket	10.1007/s11030-020-10169-0
D1	DDC117	Drug-like	Classification-based QSAR, Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10166-3
D2	DDC118	Drug-like	Classification-based QSAR, Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10166-3
D3	DDC119	Drug-like	Classification-based QSAR, Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10166-3
D4	DDC120	Drug-like	Classification-based QSAR, Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10166-3
Acalabrutinib	71226662	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Aripiprazole	60795	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Benperidol	16363	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Brexpiprazole	11978813	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Canagliflozin	24812758	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Capmatinib	25145656	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Dolutegravir	54726191	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Domperidone	3151	Approved, Investigational, Vet approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Droperidol	3168	Approved, Vet approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Glipizide	3478	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Glyburide	3488	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Grapiprant	11677589	Investigational, Vet approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Imatinib	5291	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Lasmiditan	11610526	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Netarsudil	66599893	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Niraparib	24958200	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Paliperidone	115237	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Perampanel	9924495	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Pexidartinib	25151352	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Raltegravir	54671008	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Regorafenib	11167602	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Risdiplam	118513932	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Risperidone	5073	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Sertindole	60149	Approved, Investigational, Withdrawn	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Sorafenib	216239	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Tedizolid phosphate	11476460	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Vilazodone	6918314	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Alvesco	6918155	Approved, Investigational	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Avodart	6918296	Approved, Investigational	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Dihydroergotoxine	6420006	Drug-like	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Fluspirilene	3396	Approved, Investigational	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Troglitazone	5591	Approved, Investigational, Withdrawn	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Di-O-acetyldemethoxy curcumin	Not available	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1080/07391102.2021.1873190
Di-O-acetyldemethoxy curcumin	Not available	Drug-like	Autodock Vina, MD	PAR-1	Active site	10.1080/07391102.2021.1873190
Hydrozinocurcumin	DDC121	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1080/07391102.2021.1873190
Hydrozinocurcumin	DDC121	Drug-like	Autodock Vina, MD	PAR-1	Active site	10.1080/07391102.2021.1873190
Cyanidin-3-O-glucoside	197081	Drug-like	Glide, MD	PL-PRO	S3/S4 pockets	10.1016/j.jmgm.2021.107851
Hypericin	3663	Drug-like	Glide, MD	PL-PRO	S3/S4 pockets	10.1016/j.jmgm.2021.107851
Rutin	5280805	Approved, Experimental, Investigational	Glide, MD	PL-PRO	S3/S4 pockets	10.1016/j.jmgm.2021.107851
Hinokiflavone	5281627	Drug-like	Autodock Vina	S-glycoprotein	S2 subunit	10.1016/j.virol.2021.01.015
Robustaflavone	5281694	Drug-like	Autodock Vina	S-glycoprotein	S2 subunit	10.1016/j.virol.2021.01.015
2-oxocadinan-3,6(11)-dien-12,7-olide (BODO)	Not available	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.bcab.2021.101924
2-oxocadinan-3,6(11)-dien-12,7-olide (BODO)	Not available	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.bcab.2021.101924
5-β-glucosyl-7-demethoxy-encecalin (5GDE)	Not available	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.bcab.2021.101924
5-β-glucosyl-7-demethoxy-encecalin (5GDE)	Not available	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.bcab.2021.101924
ZINC02123811	ZINC02123811	Drug-like	AutoDock Vina, MD	Mpro	Catalytic pocket	10.1016/j.sjbs.2021.01.040
cis-Annonacin	10698767	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fchem.2020.624716
5-methyl-hydrofolic acid	Not available	Drug-like	Autodock vina	PL-PRO	S3/S4 pockets	10.1007/s13337-020-00643-6
5-methyl-hydrofolic acid	Not available	Drug-like	Autodock vina	nsp15	Catalytic pocket	10.1007/s13337-020-00643-6
5-methyltetraydrofolic acid	DDC122	Drug-like	Autodock vina	S-glycoprotein	ACE2:S-glycoprotein	10.1007/s13337-020-00643-6
Folic Acid	135398658	Approved, Nutraceutical, Vet approved	Autodock vina	S-glycoprotein	ACE2:S-glycoprotein	10.1007/s13337-020-00643-6
Folic acid	135398658	Approved, Nutraceutical, Vet approved	Autodock vina	PL-PRO	S3/S4 pockets	10.1007/s13337-020-00643-6
Folic acid	135398658	Approved, Nutraceutical, Vet approved	Autodock vina	Mpro	Catalytic pocket	10.1007/s13337-020-00643-6
Folic acid	135398658	Approved, Nutraceutical, Vet approved	Autodock vina	nsp15	Catalytic pocket	10.1007/s13337-020-00643-6
Ginkgolide-A	9909368	Nutraceutical	Autodock vina	PL-PRO	S3/S4 pockets	10.1007/s13337-020-00643-6
Glisoxepide	32778	Investigational	Autodock vina	nsp15	Catalytic pocket	10.1007/s13337-020-00643-6
Magnesium Ascorbate	54682511	Approved, Nutraceutical	Autodock vina	Mpro	Catalytic pocket	10.1007/s13337-020-00643-6
NADH	DDC123	Drug-like	Autodock vina	nsp15	Catalytic pocket	10.1007/s13337-020-00643-6
Pimozide	16362	Approved	Autodock vina	Mpro	Catalytic pocket	10.1007/s13337-020-00643-6
Tetrahydrofolic acid	135444742	Nutraceutical	Autodock vina	S-glycoprotein	ACE2:S-glycoprotein	10.1007/s13337-020-00643-6
Compound 5h	DDC124	Drug-like	The quantitative VeroE6 cell-based assay with RNA-qPCR	Mpro	Catalytic pocket	10.1038/s41467-021-20900-6
GRL-1720	DDC125	Drug-like	The quantitative VeroE6 cell-based assay with RNA-qPCR, Glide	Mpro	Catalytic pocket	10.1038/s41467-021-20900-6
Glycyrrhizin	14982	Approved, Experimental	Autodock Vina, MD	Mpro	Catalytic pocket	10.3390/molecules26030674
Glycyrrhizin	14982	Approved, Experimental	Autodock Vina, MD	PL-PRO	S3/S4 pockets	10.3390/molecules26030674
Glycyrrhizin	14982	Approved, Experimental	Autodock Vina, MD	Nucleoprotein	Predicted binding site 1	10.3390/molecules26030674
Cefpiramide (CPM)	636405	Approved	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.micpath.2021.104762
Cyanidin-3-rutinoside	14034151	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralginsenoside B	101423532	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralginsenoside C	16655212	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralginsenoside E	101423533	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralginsenoside F	101423534	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralquinquenoside D	23652174	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Galangin-3-rutinoside	51346152	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
ChEMBL398869	136193068	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.ejps.2021.105744
ChEMBL398869	136193068	Drug-like	MOE, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.ejps.2021.105744
Curcumin	969516	Investigational	Glide, MD	Mpro	Catalytic pocket	10.1093/bib/bbaa428
Gartanin	5281633	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1093/bib/bbaa428
Robinetin	5281692	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1093/bib/bbaa428
LaBECar-1	DDC126	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-11	DDC133	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-17	DDC134	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-3	DDC127	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-4	DDC128	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-5	DDC129	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-6	DDC130	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-7	DDC131	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-9	DDC132	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
Epigallocatechin-3-gallate (EGCG)	65064	Investigational	Autodock Vina, Surface plasmon resonance (SPR) binding assay and fluorescence resonance energy transfer (FRET)-based inhibition assay	Mpro	Catalytic pocket	10.1016/j.ijbiomac.2021.02.012
35c	DDC135	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jksus.2021.101352
36c	DDC136	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jksus.2021.101352
Asunaprevir	16076883	Approved, Investigational, Withdrawn	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Boceprevir	10324367	Approved, Withdrawn	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Narlaprevir	11857239	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Paritaprevir	45110509	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Simeprevir	24873435	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Telaprevir	3010818	Approved, Withdrawn	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	Mpro	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	Mac1	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	Mac1	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	RdRp	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	RdRp	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	nsp13	ATP binding site	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	nsp13	Nucleic acids binding site	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	nsp14	Exoribonuclease active site	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	nsp14	Methyltransferase active site	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	Nucleoprotein	Predicted binding site 1	10.3390/biom11020216
Camostat	2536	Experimental	Glide, MD	TMPRSS2	Catalytic pocket	10.1007/s00044-021-02708-7
Baicalein-7-O-diglucoside	10077207	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s13721-020-00279-y
Chrysin-7-O-glucuronide	14135335	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s13721-020-00279-y
Oroxindin	3084961	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s13721-020-00279-y
Scutellarein	5281697	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s13721-020-00279-y
(2s,3r)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4h-chromen-4-one	72282	Drug-like	Autodock 4.2	S-glycoprotein	ACE2:S-glycoprotein	10.1016/j.molstruc.2021.130076
2-(Isoxazol-3-yl)-1,6,7,9-tetrahydroimidazo[4,5-d]pyrano[4,3-b]pyridine	135409387	Investigational	Autodock 4.2	S-glycoprotein	ACE2:S-glycoprotein	10.1016/j.molstruc.2021.130076
ZINC104875569	ZINC104875569	Drug-like	Autodock 4.2	S-glycoprotein	ACE2:S-glycoprotein	10.1016/j.molstruc.2021.130076
NANPDB15560508	Not available	Drug-like	AutoDock Vina, MD	Nucleoprotein	Predicted binding site 1	10.1080/07391102.2021.1882337
NANPDB21600010	Not available	Drug-like	AutoDock Vina, MD	Nucleoprotein	Predicted binding site 1	10.1080/07391102.2021.1882337
NANPDB533199741	Not available	Drug-like	AutoDock Vina, MD	Nucleoprotein	Predicted binding site 1	10.1080/07391102.2021.1882337
NANPDB637406	Not available	Drug-like	AutoDock Vina, MD	Nucleoprotein	Predicted binding site 1	10.1080/07391102.2021.1882337
Luteolin-7-glucoside-3′-glucuronide	44258136	Drug-like	PyRx, Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/08927022.2021.1880576
Melitric acid A	10459878	Drug-like	PyRx, Autodock Vina, MD	ACE2	Catalytic pocket	10.1080/08927022.2021.1880576
3α‐Hydroxy‐3, 5‐dihydromonacolin L	15599309	Drug-like	OpenEye’s FRED	Mpro	Catalytic pocket	10.1111/jam.15031
Aspergillide B1	DDC137	Drug-like	OpenEye’s FRED	Mpro	Catalytic pocket	10.1111/jam.15031
Amikacin	37768	Approved, Investigational, Vet approved	Glide, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2021.01.016
Iodixanol	3724	Approved	Glide, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2021.01.016
Rutin	5280805	Approved, Experimental, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2021.01.016
Troxerutin	5486699	Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2021.01.016
Chloroquinetrithaizone (CQ-TrOne)	DDC138	Drug-like	HEX 8.0, MD	Mpro	Catalytic pocket	10.1016/j.crgsc.2021.100064
Cidofovir	60613	Approved	PatchDock, MD	Mpro	Catalytic pocket	10.1016/j.imu.2021.100531
Cidofovir	60613	Approved	PatchDock, MD	nsp9	RNA binding site	10.1016/j.imu.2021.100531
Cidofovir	60613	Approved	PatchDock, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.imu.2021.100531
Cidofovir	60613	Approved	PatchDock, MD	S-glycoprotein	S2 subunit	10.1016/j.imu.2021.100531
Darunavir	213039	Approved	PatchDock, MD	Mpro	Catalytic pocket	10.1016/j.imu.2021.100531
Darunavir	213039	Approved	PatchDock, MD	nsp9	RNA binding site	10.1016/j.imu.2021.100531
Darunavir	213039	Approved	PatchDock, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.imu.2021.100531
Darunavir	213039	Approved	PatchDock, MD	S-glycoprotein	S2 subunit	10.1016/j.imu.2021.100531
Indinavir	5362440	Approved	PatchDock, MD	Mpro	Catalytic pocket	10.1016/j.imu.2021.100531
Indinavir	5362440	Approved	PatchDock, MD	nsp9	RNA binding site	10.1016/j.imu.2021.100531
Indinavir	5362440	Approved	PatchDock, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.imu.2021.100531
Indinavir	5362440	Approved	PatchDock, MD	S-glycoprotein	S2 subunit	10.1016/j.imu.2021.100531
Sorivudine	5282192	Investigational	PatchDock, MD	Mpro	Catalytic pocket	10.1016/j.imu.2021.100531
Sorivudine	5282192	Investigational	PatchDock, MD	nsp9	RNA binding site	10.1016/j.imu.2021.100531
Sorivudine	5282192	Investigational	PatchDock, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.imu.2021.100531
Sorivudine	5282192	Investigational	PatchDock, MD	S-glycoprotein	S2 subunit	10.1016/j.imu.2021.100531
dPdZ	DDC139	Drug-like	GOLD, MD	RdRp	Catalytic pocket	10.1080/07391102.2021.1883112
BBB_26580140	DDC140	Drug-like	PyRx software 8.0	Mpro	Catalytic pocket	10.1016/j.molliq.2021.115636
SCHEMBL12616233	11959932	Drug-like	PyRx software 8.0	Mpro	Catalytic pocket	10.1016/j.molliq.2021.115636
SCHEMBL18616095	126675220	Drug-like	PyRx software 8.0	Mpro	Catalytic pocket	10.1016/j.molliq.2021.115636
SCHEMBL20148701	134506663	Drug-like	PyRx software 8.0	Mpro	Catalytic pocket	10.1016/j.molliq.2021.115636
Glycyrrhizin (GA)	14982	Approved, Experimental	AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1007/s11030-021-10188-5
Remdesivir (RDV)	121304016	Approved, Investigational	AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1007/s11030-021-10188-5
Dehydroglyasperin C	480775	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1016/j.fct.2021.112057
Licochalcone D	10473311	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1016/j.fct.2021.112057
Liquiritin	503737	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1016/j.fct.2021.112057
Corilagin (RAI-S-37)	73568	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.apsb.2021.02.011
Nafamostat	4413	Investigational	PyRx (AutoDock 4 and AutoDockVina), MD	Mpro	Catalytic pocket	10.1016/j.molstruc.2021.130094
Nafamostat	4413	Investigational	PyRx (AutoDock 4 and AutoDockVina), MD	PL-PRO	S1/S2 pockets	10.1016/j.molstruc.2021.130094
VR23	73442847	Drug-like	PyRx (AutoDock 4 and AutoDockVina), MD	Mpro	Catalytic pocket	10.1016/j.molstruc.2021.130094
VR23	73442847	Drug-like	PyRx (AutoDock 4 and AutoDockVina), MD	PL-PRO	S1/S2 pockets	10.1016/j.molstruc.2021.130094
Amentoflavone	5281600	Drug-like	Autodock Vina, MD	nsp16	SAM binding site	10.1080/07391102.2021.1886174
Baicalin	64982	Drug-like	Autodock Vina, MD	nsp16	SAM binding site	10.1080/07391102.2021.1886174
Daidzin	107971	Experimental	Autodock Vina, MD	nsp16	SAM binding site	10.1080/07391102.2021.1886174
Luteoloside	5280637	Drug-like	Autodock Vina, MD	nsp16	SAM binding site	10.1080/07391102.2021.1886174
1,3-Dicaffeoylquinic acid	6474640	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
Echinacoside	5281771	Experimental	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
Inulin	DDC141	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
Levan N	440946	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
Quercetagetin 7-glucoside	44259796	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
C3G	DDC144	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
C3G	DDC144	Drug-like	Autodock 4.2, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2021.1886993
EGCG	65064	Investigational	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
GRN	DDC143	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
GRN	DDC143	Drug-like	Autodock 4.2, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2021.1886993
HCR	DDC142	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
K7G	DDC145	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
K7G	DDC145	Drug-like	Autodock 4.2, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2021.1886993
CHEMBL1096281	46192186	Drug-like	Autodock Vina, MD	nsp1	40s ribosomal subunit binding site	10.1080/07391102.2021.1887763
CHEMBL175656	11408432	Drug-like	Autodock Vina, MD	nsp1	40s ribosomal subunit binding site	10.1080/07391102.2021.1887763
CHEMBL2022920	60145805	Drug-like	Autodock Vina, MD	nsp1	40s ribosomal subunit binding site	10.1080/07391102.2021.1887763
compound (10)	DDC154	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (2)	DDC146	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (3)	DDC147	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (4)	DDC148	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (5)	DDC149	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (6)	DDC150	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (7)	DDC151	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (8)	DDC152	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (9)	DDC153	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
Curcumin	969516	Investigational	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
(2S)-5,7-dihydroxy-4′-methoxy-8-prenylflavanone	DDC156	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Broussoflavonol F	9866908	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Glyasperin A	5481963	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Isorhamnetin	5281654	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Sulabiroins A	DDC155	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Alvimopan	5488548	Approved, Investigational	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Alvimopan	5488548	Approved, Investigational	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Arbekacin	68682	Experimental, Investigational	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Arbekacin	68682	Experimental, Investigational	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Dequalinium	2993	Approved, Investigational	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Dequalinium	2993	Approved, Investigational	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Fleroxacin	3357	Experimental	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Fleroxacin	3357	Experimental	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Lopinavir	92727	Approved	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Lopinavir	92727	Approved	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Valrubicin	454216	Approved	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Valrubicin	454216	Approved	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Toruatone	DDC157	Drug-like	PatchDock docking tool	S-glycoprotein	S2 subunit	10.21203/rs.3.rs-140069/v1
20(29)-Lupene-3β-isoferulate	DDC160	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Bromotopsentin	183528	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Cissacapine	DDC158	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Octahydroeuclein	5273355	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Ornithosaponin A	101394575	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
P57 (glycoside)	DDC159	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Saundersioside G	10328225	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Scutiaquinone B	16115802	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Sodwanone R	15513433	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Sutherlandioside A	25137460	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Sutherlandioside C	25137617	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Sutherlandioside D	25137459	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Bisindigotin	135545472	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-17720/v2
Digitoxin	441207	Approved, Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-17720/v2
Raltegravir	54671008	Approved	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-17720/v2
Racemoside A	102253062	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Racemoside B	102253063	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Shatavarin IX	101847690	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Withanoside V	10700345	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Withanoside VI	91827019	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Silybin	31553	Experimental, Investigational	Cresset Flare software	Mpro	Catalytic pocket	10.21203/rs.3.rs-22687/v1
Silybin	31553	Experimental, Investigational	Cresset Flare software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-22687/v1
Silybin	31553	Experimental, Investigational	Cresset Flare software	RdRp	Catalytic pocket	10.21203/rs.3.rs-22687/v1
Withaferin A	265237	Drug-like	Cresset Flare software	Mpro	Catalytic pocket	10.21203/rs.3.rs-22687/v1
Withaferin A	265237	Drug-like	Cresset Flare software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-22687/v1
Withaferin A	265237	Drug-like	Cresset Flare software	RdRp	Catalytic pocket	10.21203/rs.3.rs-22687/v1
Epharanthine	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.26434/chemrxiv.11871402.v4
Ergoloid	10531	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.26434/chemrxiv.11871402.v4
Eriodictyol	440735	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.11871402.v4
Hypericin	3663	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.26434/chemrxiv.11871402.v4
Isoniazid pyruvate	5369881	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.11871402.v4
Nitrofurantoin	6604200	Approved, Vet approved	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.11871402.v4
Pemirolast	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.11871402.v4
Lopinavir	92727	Approved	Autodock Vina	Mpro	Catalytic pocket	10.26434/chemrxiv.12049590.v1
Raltegravir	54671008	Approved	Autodock Vina	Mpro	Catalytic pocket	10.26434/chemrxiv.12049590.v1
Ritonavir	392622	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.26434/chemrxiv.12049590.v1
Tipranavir	54682461	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.26434/chemrxiv.12049590.v1
Aliskiren	5493444	Approved, Investigational	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Darunavir	213039	Approved	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Dipyridamole	3108	Approved	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Metamizole	3111	Approved, Investigational, Withdrawn	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Mopidamol	26172	Drug-like	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Rolitetracycline	54682938	Approved	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Rosuvastatin	446157	Approved	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Aliskiren	5493444	Approved, Investigational	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Capreomycin	135483770	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Carfilzomib	11556711	Approved, Investigational	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Ceftolozane	56843746	Drug-like	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Cobicistat	25151504	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Dronedarone	208898	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Isavuconazonium	6918606	Approved, Investigational	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Lopinavir	92727	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Pradaxa	11434065	Drug-like	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
JPC-3210	90122671	Experimental	Autodock 4.2, Autodock Vina, SwissDock	Mpro	Catalytic pocket	10.26434/chemrxiv.12136002.v1
SJ-733	89508529	Investigational	Autodock 4.2, Autodock Vina, SwissDock	Mpro	Catalytic pocket	10.26434/chemrxiv.12136002.v1
Afatinib	10184653	Approved	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Bamifylline	16229	Experimental	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Binifibrate	68884	Drug-like	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Ezetimibe	150311	Approved	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Macimorelin acetate	71526737	Drug-like	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Rilmazafone	5069	Drug-like	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Aclarubicin	451415	Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
AFN911	131750717	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Astemizole	2247	Approved, Withdrawn	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Atazanavir	148192	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Atracurium besylate	47320	Approved	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Candesartan	2541	Experimental	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Fosinopril	55891	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Grazoprevir	44603531	Approved	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Hydroxyitraconazole	108222	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Maraviroc	3002977	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Saquinavir	441243	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Saralasin	6324663	Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Senkti	DDC161	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Simeprevir	24873435	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Sonidegib	24775005	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Telaprevir	3010818	Approved, Withdrawn	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Tipranavir	54682461	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Vinorelbine	5311497	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Voacamine	11953931	Experimental	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Zafirlukast	5717	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
favipiravir	492405	Approved, Investigational	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Galidesivir	10445549	Investigational	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Lamivudine	60825	Approved, Investigational	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Remdesivir	121304016	Approved, Investigational	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Ribavirin	37542	Approved	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Sofosbuvir	45375808	Approved	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
New1	DDC162	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New10	DDC171	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New2	DDC163	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New3	DDC164	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New4	DDC165	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New5	DDC166	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New6	DDC167	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New7	DDC168	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New8	DDC169	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New9	DDC170	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
Name	ID	Sources	Methods	Target	Pocket	References

Click the to view the entries corresponding to the candidate

ID	Name	Structure	Target	Pocket	Vina Score
9904	19-Nortestosterone		Mpro	Catalytic pocket	-6.7
15020	Mesterolone		Mpro	Catalytic pocket	-6.7
10494	Oleanolic acid		Mpro	Catalytic pocket	-7.7
5280805	Rutin		Mpro	Catalytic pocket	-8.9
64945	Ursolic acid		Mpro	Catalytic pocket	-7.6
172197	Angiotensin II human Acetate		Mpro	Catalytic pocket	-7.1
25151504	Cobicistat (GS-9350)		Mpro	Catalytic pocket	-7.7
44208944	GHRP-2		Mpro	Catalytic pocket	-8
5362440	Indinavir		Mpro	Catalytic pocket	-8.1
2160	Amitriptyline		PL-PRO	S3/S4 pockets	-7.6
5904	Benzylpenicillin		PL-PRO	S3/S4 pockets	-6.9
4891	Biltricide		PL-PRO	S3/S4 pockets	-7.4
2719	Chloroquine		PL-PRO	S3/S4 pockets	-6.8
2720	Chlorothiazide		PL-PRO	S3/S4 pockets	-7
156419	Cinacalcet		PL-PRO	S3/S4 pockets	-9.3
6469	Ethoheptazine		PL-PRO	S3/S4 pockets	-5.8
3410	Formoterol		PL-PRO	S3/S4 pockets	-7.7
3869	Labetalol		PL-PRO	S3/S4 pockets	-8.2
26879	Levamisole		PL-PRO	S3/S4 pockets	-6.4
4436	Naphazoline		PL-PRO	S3/S4 pockets	-7.4
4058	Pethidine		PL-PRO	S3/S4 pockets	-6.8
4913	Procainamide		PL-PRO	S3/S4 pockets	-6.5
1549008	Terbinafine		PL-PRO	S3/S4 pockets	-7
5419	Tetrahydrozoline		PL-PRO	S3/S4 pockets	-7.3
5472	Ticlopidine		PL-PRO	S3/S4 pockets	-7.1
37542	Ribavirin		RdRp	Catalytic pocket	-5.7
45375808	Sofosbuvir		RdRp	Catalytic pocket	-6.6
121304016	Remdesivir		RdRp	Catalytic pocket	-7.4
135565589	IDX-184		RdRp	Catalytic pocket	-6.6
5280704	Apigetrin		Mpro	Catalytic pocket	-8
9064	Catechin		Mpro	Catalytic pocket	-7.2
969516	Curcumin		Mpro	Catalytic pocket	-7.3
5469424	Demethoxycurcumin		Mpro	Catalytic pocket	-7.4
107905	Epigallocatechin		Mpro	Catalytic pocket	-8.2
5280863	Kaempferol		Mpro	Catalytic pocket	-7.8
5280637	Luteolin-7-glucoside		Mpro	Catalytic pocket	-8.2
439246	Naringenin		Mpro	Catalytic pocket	-7.7
56842347	Oleuropein		Mpro	Catalytic pocket	-6.8
5280343	Quercetin		Mpro	Catalytic pocket	-7.3
442688	Pedunculagin		Mpro	Catalytic pocket	-8.1
5388496	Punicalin		Mpro	Catalytic pocket	-8.8
14411426	Tercatain		Mpro	Catalytic pocket	-8.2
135403798	Theaflavin		RdRp	Catalytic pocket	-8.1
DDC4	Atovaqoune		Mpro	Catalytic pocket	-7.9
7699	Benzonatate		Mpro	Catalytic pocket	-5.1
164522	Bepotastine		Mpro	Catalytic pocket	-7.3
213039	Darunavir		Mpro	Catalytic pocket	-8.1
30323	Daunorubicin		Mpro	Catalytic pocket	-8.2
3111	Metamizole		Mpro	Catalytic pocket	-7
4212	Mitoxantrone		Mpro	Catalytic pocket	-7.3
DDC3	Moexpril		Mpro	Catalytic pocket	-6.4
64143	Nelfinavir		Mpro	Catalytic pocket	-8.3
446157	Rosuvastatin		Mpro	Catalytic pocket	-7.1
441243	Saquinavir		Mpro	Catalytic pocket	-9.8
ZINC000152975931	ZINC000152975931		Mpro	Catalytic pocket	-8.8
ZINC000152979101	ZINC000152979101		Mpro	Catalytic pocket	-7.7
ZINC000541676760	ZINC000541676760		Mpro	Catalytic pocket	-8.5
ZINC000541677852	ZINC000541677852		Mpro	Catalytic pocket	-8.5
ZINC000543523837	ZINC000543523837		Mpro	Catalytic pocket	-7.7
ZINC000543523838	ZINC000543523838		Mpro	Catalytic pocket	-7.6
ZINC000544491491	ZINC000544491491		Mpro	Catalytic pocket	-7.5
ZINC000544491494	ZINC000544491494		Mpro	Catalytic pocket	-7.9
ZINC000636416501	ZINC000636416501		Mpro	Catalytic pocket	-8.2
ZINC001362111980	ZINC001362111980		Mpro	Catalytic pocket	-8
ZINC001627499877	ZINC001627499877		Mpro	Catalytic pocket	-8.3
101502236	(E)-1-(2-Hydroxy-4-methoxyphenyl)-3-[3-[(E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one		Mpro	Catalytic pocket	-7.8
5280746	Apiin		Mpro	Catalytic pocket	-8.2
101526067	beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone)		Mpro	Catalytic pocket	-7.4
6441419	Diacetylcurcumin		Mpro	Catalytic pocket	-7.3
5281613	Diosmin		Mpro	Catalytic pocket	-8.9
10621	Hesperidin		Mpro	Catalytic pocket	-8.7
10207	Aloe-emodin		Mpro	Catalytic pocket	-7
3229	Enoxacin		Mpro	Catalytic pocket	-7.3
10168	Rhein		Mpro	Catalytic pocket	-7.5
11294368	Withanolide A		Mpro	Catalytic pocket	-8.8
161671	Withanolide D		Mpro	Catalytic pocket	-8.1
11610052	5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone		Mpro	Catalytic pocket	-7.3
6479915	Methyl rosmarinate		Mpro	Catalytic pocket	-7.9
5281673	Myricitrin		Mpro	Catalytic pocket	-8.9
74989	Atovaquone		Mpro	Catalytic pocket	-7.6
56640146	Dasabuvir		Mpro	Catalytic pocket	-7.8
54726191	Dolutegravir		Mpro	Catalytic pocket	-8.8
54671203	Doxycycline		Mpro	Catalytic pocket	-7.2
3002977	Maraviroc		Mpro	Catalytic pocket	-8.4
66576988	Simeprevir		Mpro	Catalytic pocket	-9.1
2758	Eucalyptol		Mpro	Catalytic pocket	-4.2
163983	CL-275838		Mpro	Catalytic pocket	-8.8
135403648	Folinic acid (Leucovorin)		Mpro	Catalytic pocket	-7.8
11671467	Fostamatinib		Mpro	Catalytic pocket	-7.6
53380437	Itacitinib		Mpro	Catalytic pocket	-8.9
56843466	ITX5061		Mpro	Catalytic pocket	-7.4
3047798	Oberadilol		Mpro	Catalytic pocket	-7.1
56599306	Pilaralisib		Mpro	Catalytic pocket	-8.8
25127713	Poziotinib		Mpro	Catalytic pocket	-8.2
11319053	Telcagepant		Mpro	Catalytic pocket	-8.8
42641863	Vidupiprant		Mpro	Catalytic pocket	-8.9
60854	Ziprasidone		Mpro	Catalytic pocket	-8.2
102484	(+,-)-Octopamine HCl		Mpro	Catalytic pocket	-4.8
16230	Amiloride hydrochloride		Mpro	Catalytic pocket	-5.7
9433	Aminophylline		Mpro	Catalytic pocket	-5.5
16051922	Aminosalicylate Sodium		Mpro	Catalytic pocket	-5.1
2310	Bemegride		Mpro	Catalytic pocket	-5.1
2741	Chromocarb		Mpro	Catalytic pocket	-6
6058	Cysteamine HCl		Mpro	Catalytic pocket	-2.6
4100	Methazolamide		Mpro	Catalytic pocket	-5.8
6081	Methoxamine hydrochloride		Mpro	Catalytic pocket	-5.4
936	Nicotinamide		Mpro	Catalytic pocket	-4.5
657298	Propylthiouracil		Mpro	Catalytic pocket	-4.6
1046	Pyrazinamide		Mpro	Catalytic pocket	-4.3
37542	Ribavirin		Mpro	Catalytic pocket	-6.1
159269	Telbivudine		Mpro	Catalytic pocket	-6.5
5394	Temozolomide		Mpro	Catalytic pocket	-5.7
72139	Tioxolone		Mpro	Catalytic pocket	-5.3
9458	Triflusal		Mpro	Catalytic pocket	-5.8
5311498	Vitamin B12		Mpro	Catalytic pocket	-7.2
5734	Zonisamide		Mpro	Catalytic pocket	-5.7
136828302	Nigellidine		Mpro	Catalytic pocket	-7.8
1464054	α-Hederin		Mpro	Catalytic pocket	-6.6
45110509	ABT450 (Paritaprevir)		Mpro	Catalytic pocket	-8.8
16076883	Asunaprevir		Mpro	Catalytic pocket	-7.1
123794	CGP42112A		Mpro	Catalytic pocket	-4.7
10445549	Galidesivir		Mpro	Catalytic pocket	-7
92727	Lopinavir		Mpro	Catalytic pocket	-8
667492	Marboran (Methisazone)		Mpro	Catalytic pocket	-5.8
121304016	Remdesivir		Mpro	Catalytic pocket	-8
392622	Ritonavir		Mpro	Catalytic pocket	-7.8
5475158	Cinanserin		Mpro	Catalytic pocket	-6.7
447043	Azithromycin		Mpro	Catalytic pocket	-6.6
11556711	Carfilzomib		Mpro	Catalytic pocket	-7.4
5284373	Cyclosporine A		Mpro	Catalytic pocket	-5.4
11594161	Jensenone		Mpro	Catalytic pocket	-5.9
65028	Oseltamivir		Mpro	Catalytic pocket	-6.2
DDC9	Comp19		Mpro	Catalytic pocket	-7.5
DDC5	Comp27		Mpro	Catalytic pocket	-7.1
DDC6	Comp30		Mpro	Catalytic pocket	-7.4
DDC7	Comp39		Mpro	Catalytic pocket	-7.1
DDC8	Comp77		Mpro	Catalytic pocket	-7.3
23727975	Compound-23727975		Mpro	Catalytic pocket	-8.2
71661251	Elbasvir		Mpro	Catalytic pocket	-8.2
54726192	Eravacycline		Mpro	Catalytic pocket	-8.7
454216	Valrubicin		Mpro	Catalytic pocket	-8.4
166548	Anidulafungin		RdRp	Catalytic pocket	-7.3
135398748	Penciclovir		RdRp	Catalytic pocket	-5.3
5361	Suramin		RdRp	Catalytic pocket	-9.2
446155	Fluvastatin		Mpro	Catalytic pocket	-7.9
53232	Lovastatin		Mpro	Catalytic pocket	-7.6
5282452	Pitavastatin		Mpro	Catalytic pocket	-8
3033860	Loprazolam		TMPRSS2	Catalytic pocket	-7.7
213046	Lurasidone		Mpro	Catalytic pocket	-8.4
472335	Rubitecan		TMPRSS2	Catalytic pocket	-7.6
71447	Talampicillin		Mpro	Catalytic pocket	-8.2
ZINC103558522	ZINC103558522		TMPRSS2	Catalytic pocket	-9.5
ZINC12481889	ZINC12481889		Mpro	Catalytic pocket	-9
ZINC15988935	ZINC15988935		TMPRSS2	Catalytic pocket	-7.8
ZINC702323	ZINC702323		Mpro	Catalytic pocket	-8.5
DDC18	cmp1		nsp13	ATP binding site	-8.1
DDC20	cmp11		nsp13	ATP binding site	-8.3
DDC11	cmp12		Mpro	Catalytic pocket	-8.9
DDC12	cmp14		Mpro	Catalytic pocket	-9.4
DDC21	cmp15		nsp13	ATP binding site	-9.9
DDC13	cmp17		Mpro	Catalytic pocket	-9.4
DDC16	cmp17a		RdRp	Catalytic pocket	-9.1
DDC14	cmp18		Mpro	Catalytic pocket	-9
DDC15	cmp2		RdRp	Catalytic pocket	-8.5
DDC17	cmp21		RdRp	Catalytic pocket	-8.2
DDC10	cmp3		Mpro	Catalytic pocket	-7.8
DDC19	cmp3a		nsp13	ATP binding site	-8.2
6440783	3,4,5-tricaffeoylquinic acid		ACE2	Catalytic pocket	-11.8
6474310	3,5-Dicaffeoylquinic acid		ACE2	Catalytic pocket	-10.5
DDC22	3-O-caffeoylquinic		ACE2	Catalytic pocket	-8.9
442138	Absinthin		ACE2	Catalytic pocket	-10.5
442138	Absinthin		Mpro	Catalytic pocket	-8.6
44558930	Anabsinthin		ACE2	Catalytic pocket	-12.3
44258170	Chrysoeriol 8-C-glucoside		Mpro	Catalytic pocket	-7.9
443650	Delphinidin 3-O-glucoside		Mpro	Catalytic pocket	-8.3
12358846	Dicaffeoylquinic acid		ACE2	Catalytic pocket	-10.7
442456	Isosakuranetin 7-O-neohesperidoside		ACE2	Catalytic pocket	-10.9
443651	Petunidin 3-O-glucoside		Mpro	Catalytic pocket	-8.3
3081016	Piperolactam A		Mpro	Catalytic pocket	-7.7
44259245	Quercetin 3-glucuronide-7-glucoside		ACE2	Catalytic pocket	-11
44259245	Quercetin 3-glucuronide-7-glucoside		Mpro	Catalytic pocket	-8.5
44259139	Quercetin 3-vicianoside		ACE2	Catalytic pocket	-10.7
44259139	Quercetin 3-vicianoside		Mpro	Catalytic pocket	-9.2
DDC23	Quercetin-7-O-galactoside		ACE2	Catalytic pocket	-8.6
493570	Riboflavin		Mpro	Catalytic pocket	-7.7
442658	Schaftoside		Mpro	Catalytic pocket	-8
5281800	Acetoside		Mpro	Catalytic pocket	-8.5
392442	Glyasperin F		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.4
5281654	Isorhamnetin		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.6
5318517	Andrographolide		Mpro	Catalytic pocket	-6.9
3848	3-phenyllactic acid		Mpro	Catalytic pocket	-5.2
689043	Caffeic acid		Mpro	Catalytic pocket	-5.6
5281787	Caffeic acid phenylethyl ester (CAPE)		Mpro	Catalytic pocket	-7
5281607	Chrysin		Mpro	Catalytic pocket	-7.2
5281616	Galangin		Mpro	Catalytic pocket	-7.3
5326566	Lumichrome		Mpro	Catalytic pocket	-7.4
5281233	Crocin		Mpro	Catalytic pocket	-6.9
4369270	Digitoxigenin		Mpro	Catalytic pocket	-7.1
91457	β-Eudesmol		Mpro	Catalytic pocket	-5.8
68723	Antrafenine		nsp16	PPI surface (nsp16:nsp10)	-8.3
44129648	Aticaprant		nsp16	PPI surface (nsp16:nsp10)	-8.5
46215462	Bemcentinib		nsp16	PPI surface (nsp16:nsp10)	-8.5
151171	Conivaptan		nsp16	PPI surface (nsp16:nsp10)	-8.5
444789	DB02449		nsp16	PPI surface (nsp16:nsp10)	-7.9
657141	DB03067		nsp16	PPI surface (nsp16:nsp10)	-7.4
25141092	Entrectinib		nsp16	PPI surface (nsp16:nsp10)	-7.5
447767	Genz-10850		nsp16	PPI surface (nsp16:nsp10)	-8.3
53380437	Itacitinib		nsp16	PPI surface (nsp16:nsp10)	-7.2
89670174	Lifirafenib		nsp16	PPI surface (nsp16:nsp10)	-8.4
11965427	Lifitegrast		nsp16	PPI surface (nsp16:nsp10)	-8.4
25019940	MK-3207		nsp16	PPI surface (nsp16:nsp10)	-8.5
24771824	PF-04457845		nsp16	PPI surface (nsp16:nsp10)	-8
86280045	Phthalocyanine		nsp16	PPI surface (nsp16:nsp10)	-9.3
16659285	Ridinilazole		nsp16	PPI surface (nsp16:nsp10)	-7.5
25182860	SAR-125844		nsp16	PPI surface (nsp16:nsp10)	-8.1
9829526	Siramesine		nsp16	PPI surface (nsp16:nsp10)	-8.5
24775005	Sonidegib		nsp16	PPI surface (nsp16:nsp10)	-8.6
23649154	Tegobuvir		nsp16	PPI surface (nsp16:nsp10)	-8.2
11973736	TG-100801		nsp16	PPI surface (nsp16:nsp10)	-8.4
104903	Tirilazad		nsp16	PPI surface (nsp16:nsp10)	-8.8
DDC25	a-ketoamide-11r		Mpro	Catalytic pocket	-8.7
64982	Baicalin		Mpro	Catalytic pocket	-8.3
197081	Cyanidin 3-glucoside		Mpro	Catalytic pocket	-9.1
445154	Resveratrol		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-5.7
100958092	Saikosaponin U		S-glycoprotein	S2 subunit	-9
10219	Emetine		Mpro	Catalytic pocket	-7.9
10364	Isothymol		ACE2	Catalytic pocket	-6
3117	Disulfiram		Mpro	Catalytic pocket	-4.3
1794427	Chlorogenic acid		ACE2	PPI surface (ACE2:S-glycoprotein)	-7
101712	Phillyrin		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.3
5481663	Narcissoside		Mpro	Catalytic pocket	-8.8
10433813	10-Hydroxyusambarensine		Mpro	Catalytic pocket	-8.8
DDC26	22-Hydroxyhopan-3-one		Mpro	Catalytic pocket	-7.6
21575473	6-Oxoisoiguesterin		Mpro	Catalytic pocket	-9.1
9981100	Cryptoquindoline		Mpro	Catalytic pocket	-9.7
49836020	Birinapant		Mpro	Catalytic pocket	-7.4
72429	Leupeptin		Mpro	Catalytic pocket	-6.8
644076	Lypressin		Mpro	Catalytic pocket	-7.5
448601	Octreotide		Mpro	Catalytic pocket	-6.3
5478883	Pepstatin		Mpro	Catalytic pocket	-6.9
DDC30	Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside		Mpro	Catalytic pocket	-7.5
DDC29	Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-glucopyranoside		Mpro	Catalytic pocket	-7.5
DDC27	Isorhamnetin-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside (narcissin)		Mpro	Catalytic pocket	-7.3
DDC28	Kaempferol-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside		Mpro	Catalytic pocket	-8.2
712316	(-)-taxifolin		Mpro	Catalytic pocket	-7.6
65016	Amprenavir		Mpro	Catalytic pocket	-7.6
10182969	Apixaban		Mpro	Catalytic pocket	-7.9
10275777	Betrixaban		Mpro	Catalytic pocket	-8.4
DDC31	CP-1		Mpro	Catalytic pocket	-8
DDC32	CP-10		Mpro	Catalytic pocket	-8.3
DDC33	CP-11		Mpro	Catalytic pocket	-8.2
DDC34	CP-12		Mpro	Catalytic pocket	-7.4
DDC35	CP-2		Mpro	Catalytic pocket	-8.3
DDC36	CP-3		Mpro	Catalytic pocket	-6.8
DDC37	CP-4		Mpro	Catalytic pocket	-8
DDC38	CP-5		Mpro	Catalytic pocket	-6.9
DDC39	CP-6		Mpro	Catalytic pocket	-7.3
DDC40	CP-7		Mpro	Catalytic pocket	-8.6
DDC41	CP-8		Mpro	Catalytic pocket	-7.8
DDC42	CP-9		Mpro	Catalytic pocket	-8.3
66828839	Glecaprevir		Mpro	Catalytic pocket	-7.3
135565709	Lorecivivint		Mpro	Catalytic pocket	-9.2
5281691	Rhamnetin		Mpro	Catalytic pocket	-7.3
9875401	Rivaroxaban		Mpro	Catalytic pocket	-7.7
89921642	Voxilaprevir		Mpro	Catalytic pocket	-7.2
2118	Alprazolam		Mpro	Catalytic pocket	-7.9
2581	Carprofen		Mpro	Catalytic pocket	-7.7
2662	Celecoxib		Mpro	Catalytic pocket	-7.8
54685524	Ethyl biscoumacetate		Mpro	Catalytic pocket	-7.4
9924495	Perampanel		Mpro	Catalytic pocket	-9.1
56208	Sarafloxacin		Mpro	Catalytic pocket	-8.3
62959	Trovafloxacin		Mpro	Catalytic pocket	-8.9
66828839	Glecaprevir		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.9
66828839	Glecaprevir		PL-PRO	S3/S4 pockets	-7.3
66828839	Glecaprevir		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.8
66828839	Glecaprevir		TMPRSS2	Catalytic pocket	-8.1
14982	Glycyrrhizic acid		ACE2	PPI surface (ACE2:S-glycoprotein)	-7.9
14982	Glycyrrhizic acid		Mpro	Catalytic pocket	-7.9
14982	Glycyrrhizic acid		PL-PRO	S3/S4 pockets	-6.4
14982	Glycyrrhizic acid		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7
14982	Glycyrrhizic acid		TMPRSS2	Catalytic pocket	-7.5
10621	Hesperidin		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.7
10621	Hesperidin		PL-PRO	S3/S4 pockets	-8.1
10621	Hesperidin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.6
10621	Hesperidin		TMPRSS2	Catalytic pocket	-8.7
67505836	ledipasvir		ACE2	PPI surface (ACE2:S-glycoprotein)	-7.3
67505836	ledipasvir		Mpro	Catalytic pocket	-8
67505836	ledipasvir		PL-PRO	S3/S4 pockets	-7
67505836	ledipasvir		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8.2
67505836	Ledipasvir		TMPRSS2	Catalytic pocket	-7.4
45110509	Paritaprevir		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.5
45110509	Paritaprevir		PL-PRO	S3/S4 pockets	-8
45110509	Paritaprevir		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8.5
45110509	Paritaprevir		TMPRSS2	Catalytic pocket	-8.8
24873435	Simeprevir		ACE2	PPI surface (ACE2:S-glycoprotein)	-7.7
24873435	Simeprevir		Mpro	Catalytic pocket	-8.7
24873435	Simeprevir		PL-PRO	S3/S4 pockets	-7.3
24873435	Simeprevir		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8.6
24873435	Simeprevir		TMPRSS2	Catalytic pocket	-8.6
53361968	TMC-310911		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.9
53361968	TMC-310911		Mpro	Catalytic pocket	-7.7
53361968	TMC-310911		PL-PRO	S3/S4 pockets	-7.9
53361968	TMC-310911		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.8
53361968	TMC-310911		TMPRSS2	Catalytic pocket	-7.9
9552079	Chlorhexidine		RdRp	Catalytic pocket	-6.2
2165	Amodiaquine		Mpro	Catalytic pocket	-7.4
DDC43	(4Z,6E)‐1,5‐dihydroxy‐1,7‐bis(4‐hydroxyphenyl)hepta‐4,6‐dien‐3‐one		Mpro	Catalytic pocket	-6.8
129762283	Tetrahydroxycurcumin		Mpro	Catalytic pocket	-7.4
398941	DTQ (Dithymoquinone)		S-glycoprotein	ACE2:S-glycoprotein	-6.5
54682461	Tipranavir		Mpro	Catalytic pocket	-7.5
2353	Berberine		Mpro	Catalytic pocket	-7.7
DDC44	Bicylogermecrene		Mpro	Catalytic pocket	-5.7
10208	Crysophanic acid		Mpro	Catalytic pocket	-7
72281	Hesperetin		Mpro	Catalytic pocket	-7.3
441564	Indican		Mpro	Catalytic pocket	-7.5
10215	Indigo		Mpro	Catalytic pocket	-7.4
10177	Indirubin		Mpro	Catalytic pocket	-7.5
73549	Tryptanthrine		Mpro	Catalytic pocket	-7.4
5281515	β-caryophyllene		Mpro	Catalytic pocket	-5.1
222284	β-sitosterol		Mpro	Catalytic pocket	-6.8
DDC48	TCM5280343		Mpro	Catalytic pocket	-7.5
DDC47	TCM5280445		Mpro	Catalytic pocket	-7.4
DDC46	TCM5280805		Mpro	Catalytic pocket	-8.5
DDC49	TCM5280863		Mpro	Catalytic pocket	-7.9
DDC50	TCM5458190		Mpro	Catalytic pocket	-7
165580	Paromomycin		Mpro	Catalytic pocket	-6.9
165580	Paromomycin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-5.5
9782	Betamethasone		Mpro	Catalytic pocket	-7
5743	Dexamethasone		Mpro	Catalytic pocket	-6.9
65064	EGCG (Epigallocatechin gallate)		Mpro	Catalytic pocket	-7.8
199472	GCG (Gallocatechin gallate)		Mpro	Catalytic pocket	-9.1
DDC51	IH-009		PL-PRO	S3/S4 pockets	-6.9
DDC52	IH-015		PL-PRO	S3/S4 pockets	-7.1
DDC53	IH-017		PL-PRO	S3/S4 pockets	-7.1
DDC54	IH-020		PL-PRO	S3/S4 pockets	-7.5
DDC55	IH-023		PL-PRO	S3/S4 pockets	-7.3
DDC56	IH-027		PL-PRO	S3/S4 pockets	-8.1
DDC57	IH-037		PL-PRO	S3/S4 pockets	-8.2
DDC58	IH-038		PL-PRO	S3/S4 pockets	-8.2
DDC59	IH-040		PL-PRO	S3/S4 pockets	-8.3
DDC60	IH-043		PL-PRO	S3/S4 pockets	-8.4
DDC61	IH-046		PL-PRO	S3/S4 pockets	-8.6
DDC62	IH-047		PL-PRO	S3/S4 pockets	-8.5
5281319	Cucurbitacin E		Mpro	Catalytic pocket	-7.3
5281675	Orientin		Mpro	Catalytic pocket	-8.3
54694371	Calycin		Mpro	Catalytic pocket	-8.1
54733074	Rhizocarpic acid		Mpro	Catalytic pocket	-8
8249	Phenformin		PL-PRO	S3/S4 pockets	-8.1
5280343	Quercetin		PL-PRO	S3/S4 pockets	-7.2
392622	Ritonavir		PL-PRO	S3/S4 pockets	-7.8
DDC63	Hydroxyxhloroquine		Mpro	Catalytic pocket	-6.2
513956	TMB607		Mpro	Catalytic pocket	-6.5
10445549	Galidesivir		RdRp	Catalytic pocket	-5.8
445091	BMS195614		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8.1
123610	Eptifibatide acetate		ACE2	PPI surface (ACE2:S-glycoprotein)	-7.5
44129660	GNF-5		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.9
11497466	GR 127935 hydrochloride hydrate		ACE2	PPI surface (ACE2:S-glycoprotein)	-7.5
25182616	GSK1838705A		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.4
53364498	KT185		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8.5
53364510	KT203		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.8
9953769	RS504393		ACE2	PPI surface (ACE2:S-glycoprotein)	-8.1
9953769	RS504393		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.9
16760513	TNP		ACE2	PPI surface (ACE2:S-glycoprotein)	-7.4
DDC66	Z1302426228		nsp15	Catalytic pocket	-6.5
DDC67	Z1343129850		nsp15	Catalytic pocket	-5.7
DDC68	Z16215674		nsp15	Catalytic pocket	-6.2
DDC65	Z2228348553		nsp15	Catalytic pocket	-6.8
DDC70	Z2239044677		nsp15	Catalytic pocket	-8.1
DDC69	Z2760938911		nsp15	Catalytic pocket	-6.7
DDC71	Z56786758		nsp15	Catalytic pocket	-8.9
DDC64	Z595015370		nsp15	Catalytic pocket	-6.8
5281040	Montelukast		Mpro	Catalytic pocket	-8.5
5281040	Montelukast		RdRp	Catalytic pocket	-6.6
41774	Acarbose		nsp1	Predicted binding site 1	-5.5
446727	Brivudine		nsp1	Predicted binding site 2	-4.3
60613	Cidofovir		nsp1	Predicted binding site 2	-4.1
66377	Edoxudine		nsp1	Predicted binding site 2	-4.2
5281417	Esculin		nsp1	Predicted binding site 2	-5.2
14982	Glycyrrhizic Acid		nsp1	Predicted binding site 1	-6.4
3736	Iopromide		nsp1	Predicted binding site 1	-4.2
121304016	Remdesivir		nsp1	Predicted binding site 2	-4.9
DDC73	SN00003832		nsp1	Predicted binding site 2	-5.1
DDC72	SN00003849		nsp1	Predicted binding site 2	-5.1
DDC74	SN00216190		nsp1	Predicted binding site 2	-5
5481173	Ceftazidime		Mpro	Catalytic pocket	-7.9
6321416	Ceftin		Mpro	Catalytic pocket	-6.9
6321424	Ivermectin		Mpro	Catalytic pocket	-9
8378	Neomycin		Mpro	Catalytic pocket	-6.7
447873	DB02388		Mpro	Catalytic pocket	-7.6
6918297	Examorelin		RdRp	Catalytic pocket	-6.8
644076	Lypressin		RdRp	Catalytic pocket	-7.7
14257660	Ornipressin		RdRp	Catalytic pocket	-7.9
4868	Polymixin B1		RdRp	Catalytic pocket	-7.9
44479007	Burixafor		ACE2	Catalytic pocket	-9.5
71692	Diniprofylline		ACE2	Catalytic pocket	-9.9
9808998	Edotecarin		ACE2	Catalytic pocket	-11.1
65636	Fluprofylline		ACE2	Catalytic pocket	-9.8
72394	Lividomycin		ACE2	Catalytic pocket	-10
448281	MLN-4760		ACE2	Catalytic pocket	-8.7
135410875	Pemetrexed		ACE2	Catalytic pocket	-10
11538455	Quisinostat		ACE2	Catalytic pocket	-10.1
3086451	Spirofylline		ACE2	Catalytic pocket	-11.2
3086677	Alatrofloxacin		ACE2	PPI surface (ACE2:S-glycoprotein)	-7.1
3086677	Alatrofloxacin		Mpro	Catalytic pocket	-8.2
10372836	Batefenterol		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.2
10372836	Batefenterol		Mpro	Catalytic pocket	-6.8
10372836	Batefenterol		RdRp	Catalytic pocket	-7.1
46208720	CP-609754		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.7
46208720	CP-609754		Mpro	Catalytic pocket	-9.2
71335	Danofloxacin		RdRp	Catalytic pocket	-6.4
56206	Difloxacin		RdRp	Catalytic pocket	-6.8
135398510	Dovitinib		ACE2	PPI surface (ACE2:S-glycoprotein)	-7
5277135	Elvitegravir		Mpro	Catalytic pocket	-7.3
5277135	Elvitegravir		RdRp	Catalytic pocket	-6.4
124093	Garenoxacin		RdRp	Catalytic pocket	-6.8
9827968	GSK-256066		ACE2	PPI surface (ACE2:S-glycoprotein)	-7
9827968	GSK-256066		Mpro	Catalytic pocket	-8.8
11560224	LGD-2226		RdRp	Catalytic pocket	-5.7
4628	Oxolinic acid		ACE2	PPI surface (ACE2:S-glycoprotein)	-5
4628	Oxolinic acid		Mpro	Catalytic pocket	-6.5
4628	Oxolinic acid		RdRp	Catalytic pocket	-5.7
6445562	Pelitinib		RdRp	Catalytic pocket	-7.1
11635763	Quarfloxin		ACE2	PPI surface (ACE2:S-glycoprotein)	-8
11635763	Quarfloxin		Mpro	Catalytic pocket	-9.2
98459	Quinoline,1,2,3,4-tetrahydro-1-[(2-phenylcyclopropyl)sulfonyl]-trans-(8CI)		Mpro	Catalytic pocket	-6.5
5042	Rebamipide		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.5
9918381	Rilapladib		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.3
9918381	Rilapladib		Mpro	Catalytic pocket	-7.6
9918381	Rilapladib		RdRp	Catalytic pocket	-7.6
9918381	Rilapladib		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.8
441243	Saquinavir		ACE2	PPI surface (ACE2:S-glycoprotein)	-7.1
441243	Saquinavir		RdRp	Catalytic pocket	-7.7
461399	Sitafloxacin		Mpro	Catalytic pocket	-8.5
14238620	Calendoflaside		Mpro	Catalytic pocket	-8.3
5318645	Isorhamnetin-3-O-beta-D-Glucoside		Mpro	Catalytic pocket	-8.3
9831652	Anatibant		PL-PRO	S3/S4 pockets	-8.7
73313844	Aplidin		Mpro	Catalytic pocket	-6.7
46936399	BMSC‐0013		PL-PRO	S3/S4 pockets	-6.2
25023695	Brilacidin		Mpro	Catalytic pocket	-8.4
2540	Candesartan Cilexetil		Mpro	Catalytic pocket	-7.8
6540466	Carumonam		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-5.6
56330	Cilazapril		PL-PRO	S3/S4 pockets	-7
67171867	Darolutamide		PL-PRO	S3/S4 pockets	-7.8
5288637	DB02747		Mpro	Catalytic pocket	-8
448605	DB03082		PL-PRO	S3/S4 pockets	-8.4
448662	DB03311		Mpro	Catalytic pocket	-8.8
23304231	DB04692		Mpro	Catalytic pocket	-8.2
9846537	DB05616		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.8
445332	DB07451		Mpro	Catalytic pocket	-7.4
137349058	DB07533		PL-PRO	S3/S4 pockets	-8.3
9867609	DB07665		PL-PRO	S3/S4 pockets	-8.6
24941262	DB08656		PL-PRO	S3/S4 pockets	-10
DDC75	ENMD‐981693		Mpro	Catalytic pocket	-8.4
11634458	Eribaxaban		Mpro	Catalytic pocket	-9
14257662	Felypressin		Mpro	Catalytic pocket	-6.4
11607299	Granotapide		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.4
216468	Indisulam		PL-PRO	S3/S4 pockets	-7.8
4814	Picotamide		PL-PRO	S3/S4 pockets	-8.7
56599306	Pilaralisib		PL-PRO	S3/S4 pockets	-8.2
148121	Pralatrexate		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.8
4949	Propamidine		PL-PRO	S3/S4 pockets	-5.9
5042	Rebamipide		Mpro	Catalytic pocket	-7.9
58310140	Samatasvir		Mpro	Catalytic pocket	-7.7
53362096	Sovaprevir		Mpro	Catalytic pocket	-7.4
71264	Tiracizine		PL-PRO	S3/S4 pockets	-6.8
118598754	Tomivosertib		Mpro	Catalytic pocket	-7.8
10388396	Zabofloxacin		PL-PRO	S3/S4 pockets	-7.2
60854	Ziprasidone		PL-PRO	S3/S4 pockets	-8.2
102019659	2-Hydroxyseneganolide		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.1
52952112	7-Deacetyl-7-benzoylgedunin		Mpro	Catalytic pocket	-8
52952112	7-Deacetyl-7-benzoylgedunin		RdRp	Catalytic pocket	-8.1
3034112	7-Deacetylgedunin		PL-PRO	S1/S2 pockets	-6.5
3034112	7-Deacetylgedunin		RdRp	Catalytic pocket	-7.2
70697889	Azadiradionolide		ACE2	Catalytic pocket	-9.1
6918774	Corosolic acid		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.8
49863985	Epoxyazadiradione		ACE2	Catalytic pocket	-10
12004512	Gedunin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.8
12004512	Gedunin		ACE2	Catalytic pocket	-10.6
14982	Glycyrrhizic acid		PL-PRO	S1/S2 pockets	-6.7
14982	Glycyrrhizic acid		RdRp	Catalytic pocket	-8.8
179651	Limonin		Mpro	Catalytic pocket	-7.7
179651	Limonin		RdRp	Catalytic pocket	-7.6
24820753	Limonin glucoside		RdRp	Catalytic pocket	-7
73659	Maslinic acid		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.7
73659	Maslinic acid		ACE2	Catalytic pocket	-9.9
119041	Obacunone		Mpro	Catalytic pocket	-7.9
119041	Obacunone		PL-PRO	S1/S2 pockets	-6.8
119041	Obacunone		RdRp	Catalytic pocket	-7.7
119041	Obacunone		ACE2	Catalytic pocket	-10.3
9548717	Oleanane		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.8
64945	Ursolic acid		PL-PRO	S1/S2 pockets	-6.6
64945	Ursolic acid		ACE2	Catalytic pocket	-9.3
65064	EGCG		RdRp	Catalytic pocket	-7
136277567	Theaflavin 3,3'-digallate		RdRp	Catalytic pocket	-8.9
DDC76	Theaflavin-3’-gallate		RdRp	Catalytic pocket	-9.5
71307578	Theaflavin-3’-O-gallate		RdRp	Catalytic pocket	-9.6
64982	Baicalin		S-glycoprotein	S2 subunit	-9.4
DDC77	Compound-1		Mpro	Catalytic pocket	-8.4
DDC78	Compound-10		Mpro	Catalytic pocket	-8.3
DDC79	Compound-11		Mpro	Catalytic pocket	-8.1
DDC80	Compound-12		Mpro	Catalytic pocket	-8
DDC81	Compound-13		Mpro	Catalytic pocket	-7.4
DDC82	Compound-14		Mpro	Catalytic pocket	-7.7
DDC83	Compound-15		Mpro	Catalytic pocket	-8
DDC84	Compound-16		Mpro	Catalytic pocket	-8.1
DDC85	Compound-17		Mpro	Catalytic pocket	-6.5
DDC86	Compound-18		Mpro	Catalytic pocket	-8.6
DDC87	Compound-19		Mpro	Catalytic pocket	-8.2
DDC88	Compound-2		Mpro	Catalytic pocket	-7.9
DDC89	Compound-20		Mpro	Catalytic pocket	-7.7
DDC90	Compound-3		Mpro	Catalytic pocket	-8.4
DDC91	Compound-4		Mpro	Catalytic pocket	-7.9
DDC92	Compound-5		Mpro	Catalytic pocket	-7.8
DDC93	Compound-6		Mpro	Catalytic pocket	-7.5
DDC94	Compound-7		Mpro	Catalytic pocket	-7.7
DDC95	Compound-8		Mpro	Catalytic pocket	-8.4
DDC96	Compound-9		Mpro	Catalytic pocket	-8.6
3724	Iodixanol		Mpro	Catalytic pocket	-5.8
3738	Iotrolan		Mpro	Catalytic pocket	-4.9
6918245	Pralmorelin		Mpro	Catalytic pocket	-7.5
3108	Dipyridamole		Mpro	Catalytic pocket	-7.4
9854012	Cangrelor		Mpro	Catalytic pocket	-8.3
DDC97	Cyclosieversiodide-A		Mpro	Catalytic pocket	-7.4
495605	Hopeaphenol		Mpro	Catalytic pocket	-6.5
3736	Iopromide		Mpro	Catalytic pocket	-5.7
103832951	(4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid		Mpro	Catalytic pocket	-5.7
445794	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate		Mpro	Catalytic pocket	-7.5
127406	3,4,5-Tri-O-galloylquinic acid		Mpro	Catalytic pocket	-8.6
101281312	Calonysterone		PL-PRO	S3/S4 pockets	-7.2
78384671	Chrysophanol 8-(6-galloylglucoside)		RdRp	Catalytic pocket	-7.7
78384671	Chrysophanol 8-(6-galloylglucoside)		Mpro	Catalytic pocket	-9.4
DDC98	Isocodonocarpine		PL-PRO	S3/S4 pockets	-5.6
196583	Iso-mulbel-rochromene		Mpro	Catalytic pocket	-8.9
74978085	Kaempferol 7-(6″-galloylglucoside)		RdRp	Catalytic pocket	-8.9
44258082	Luteolin 7-rutinoside		RdRp	Catalytic pocket	-8.1
11294368	Withanolide A		PL-PRO	S3/S4 pockets	-8.2
99474	Diosgenin		Mpro	Catalytic pocket	-8.3
99474	Diosgenin		ACE2	PPI surface (ACE2:S-glycoprotein)	-6.8
99474	Diosgenin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7
99474	Diosgenin		RdRp	Catalytic pocket	-7.3
135533054	Dynasore		Mpro	Catalytic pocket	-8.2
10324367	(R)-boceprevir		TMPRSS2	Catalytic pocket	-6.8
14017587	Aceneuramic acid		TMPRSS2	Catalytic pocket	-6.1
44564	Lodoxamide		TMPRSS2	Catalytic pocket	-6.8
DDC99	CM02		Mpro	Catalytic pocket	-7.3
DDC100	CM06		Mpro	Catalytic pocket	-7.3
DDC101	CM07		Mpro	Catalytic pocket	-7.3
62755740	ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine		Mpro	Catalytic pocket	-4.5
5336	SFY (Sulfapyridine)		Mpro	Catalytic pocket	-6.6
787400	T1J		Mpro	Catalytic pocket	-6.9
19325187	T47		Mpro	Catalytic pocket	-6.1
20754800	T7D		Mpro	Catalytic pocket	-6.5
44257986	Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte		Mpro	Catalytic pocket	-8.3
14106343	Somniferine		Mpro	Catalytic pocket	-8.8
177384	Tinocordiside		Mpro	Catalytic pocket	-7.9
3084407	Vicenin		Mpro	Catalytic pocket	-8.4
10700345	Withanoside V		Mpro	Catalytic pocket	-9.1
6918652	Mearnsitrin		Mpro	Catalytic pocket	-8.9
5280804	Quercetin 3-O-β-D-glucoside		Mpro	Catalytic pocket	-8.1
6321424	Ivermectin		S-glycoprotein	ACE2:S-glycoprotein	-8.6
10324367	Boceprevir		Mpro	Catalytic pocket	-7.2
71481119	GC376		Mpro	Catalytic pocket	-8
DDC103	4-(3,4-Dihydroxyphenyl)-7-methoxy-5-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-2H-1-benzopyran-2-one		Mpro	Catalytic pocket	-8.2
DDC102	Kaempferol 3-O-β–rutinoside		Mpro	Catalytic pocket	-8.5
443654	Peonidin 3-O-glucoside		Mpro	Catalytic pocket	-8.2
DDC104	Quercetin 3-O-α-L-arabinopyranoside		Mpro	Catalytic pocket	-8.8
5878729	Quercetin-3-D-xyloside		Mpro	Catalytic pocket	-8.4
3005573	Toremifene		S-glycoprotein	S2 subunit	-7.9
3005573	Toremifene		nsp14	Methyltransferase active site	-7.4
54675783	Minocycline		Mpro	Catalytic pocket	-7.8
135413536	Aprepitant		Mpro	Catalytic pocket	-7.7
440936	Arbutin		Mpro	Catalytic pocket	-6.6
443869	Barnidipine		Mpro	Catalytic pocket	-6.9
5403	Terbutaline		Mpro	Catalytic pocket	-5.9
6323266	Tipiracil		Mpro	Catalytic pocket	-6.5
135442196	7-methyl-guanosine-5′-triphosphate-5′-guanosine		RdRp	Catalytic pocket	-8.5
10034073	Fidaxomicin		RdRp	Catalytic pocket	-6.8
6321424	Ivermectin		RdRp	Catalytic pocket	-8.7
135398743	Rifabutin		RdRp	Catalytic pocket	-8.8
135403821	Rifapentine		RdRp	Catalytic pocket	-10.2
ZINC09128258	ZINC09128258		RdRp	Catalytic pocket	-6.5
ZINC09883305	ZINC09883305		RdRp	Catalytic pocket	-6.2
114948	Dihydroergocryptine		PL-PRO	S3/S4 pockets	-8.3
89683805	Enasidenib		PL-PRO	S3/S4 pockets	-8.4
60838	Irinotecan		PL-PRO	S3/S4 pockets	-7.5
135398561	Levomefolic acid		PL-PRO	S3/S4 pockets	-7.9
644241	Nilotinib		PL-PRO	S3/S4 pockets	-9.6
44599207	Siponimod		PL-PRO	S3/S4 pockets	-8.7
216239	Sorafenib		PL-PRO	S3/S4 pockets	-8.8
15411208	2,3‐Dihydrowithaferin A		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.3
101281364	Withanolide R		Mpro	Catalytic pocket	-8.3
5280965	Amphotericin B		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.5
656656	Diammonium Glycyrrhizinate		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.2
441207	Digitoxin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8
6321424	Ivermectin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.8
5284616	Rapamycin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.9
6436173	Rifaximin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.5
2754	Cilostazol		Mpro	Catalytic pocket	-7.9
2754	Cilostazol		S-glycoprotein	S2 subunit	-8.2
DDC105	DOX		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.9
37393	Halofantrine		Mpro	Catalytic pocket	-7.4
4046	Mefloquine		Mpro	Catalytic pocket	-7.8
132531950	Compound-132531950		Mpro	Catalytic pocket	-7.6
134815261	Compound-134815261		Mpro	Catalytic pocket	-8.6
15942730	Compound-15942730		Mpro	Catalytic pocket	-8.1
446837	Compound-446837 (JE-2147)		Mpro	Catalytic pocket	-7.7
451415	Compound-451415 (Aclarubicin)		Mpro	Catalytic pocket	-8.3
46178275	Compound-46178275		Mpro	Catalytic pocket	-8.5
644196	Compound-644196		Mpro	Catalytic pocket	-7.6
9828551	Compound-9828551		Mpro	Catalytic pocket	-8.6
DDC111	Compound 11		RdRp	Catalytic pocket	-6.5
DDC109	Compound 14		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.3
DDC106	Compound 23		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-5.6
DDC110	Compound 6		RdRp	Catalytic pocket	-5.2
DDC108	Compound 7		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-5.5
DDC107	Compound 8		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-5.1
637429	Compounds 25 (calebin-A)		Mpro	Catalytic pocket	-7
68738786	Compounds 4 (1-(4-hydroxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione)		Mpro	Catalytic pocket	-7.6
5388906	Bedaquiline		Mpro	Catalytic pocket	-7.7
119171	Efonidipine		Mpro	Catalytic pocket	-8.3
65866	Lercanidipine		Mpro	Catalytic pocket	-7.3
4008	Manidipine		Mpro	Catalytic pocket	-7.8
5281605	Baicalein		TMPRSS2	Catalytic pocket	-7.5
188289	Columbin		TMPRSS2	Catalytic pocket	-7.5
3001811	Ganodermanontriol		TMPRSS2	Catalytic pocket	-7.2
72323	Jatrorrhizine		TMPRSS2	Catalytic pocket	-6.7
54677470	Meloxicam		TMPRSS2	Catalytic pocket	-7.1
5281672	Myricetin		TMPRSS2	Catalytic pocket	-7.3
4413	Nafamostat		TMPRSS2	Catalytic pocket	-8.4
124025	Proanthocyanidin A2		TMPRSS2	Catalytic pocket	-8.3
3035016	Amrubicin		Mpro	Catalytic pocket	-8.6
31101	Bromocriptine		Mpro	Catalytic pocket	-9.4
107715	Ergoloid (Dihydroergocristine)		Mpro	Catalytic pocket	-9
8223	Ergotamine		Mpro	Catalytic pocket	-9.8
131769917	ketotifen-N-glucuronide		Mpro	Catalytic pocket	-8.3
54676539	Meclocycline		Mpro	Catalytic pocket	-7.9
73551	N-trifluoroacetyladriamycin		Mpro	Catalytic pocket	-8.9
ZINC14880001	ZINC14880001 (5a-reductase-inhibitor)		Mpro	Catalytic pocket	-8.7
DDC112	Top1Comp		Nucleoprotein	Predicted binding site 2	-7.5
DDC113	Top2Comp		Nucleoprotein	Predicted binding site 1	-8.2
DDC114	Top3Comp		Nucleoprotein	Predicted binding site 2	-7.5
DDC115	Top4Comp		Nucleoprotein	Predicted binding site 3	-6.4
DDC116	Top5Comp		Nucleoprotein	Predicted binding site 2	-8.1
148192	Atazanavir		Mpro	Catalytic pocket	-6.7
131536	Fosamprenavir		Mpro	Catalytic pocket	-7.7
9866908	Broussoflavonol F		Mpro	Catalytic pocket	-7.9
5481963	Glyasperin A		Mpro	Catalytic pocket	-8
135449332	Eltrombopag		S-glycoprotein	ACE2:S-glycoprotein	-9.1
969516	Curcumin		Nucleoprotein	Predicted binding site 4	-6
99474	Diosgenin		Nucleoprotein	Predicted binding site 4	-6.8
5487248	Ethyl brevifolincarboxylate		Nucleoprotein	Predicted binding site 4	-5.7
14982	Glycyrrhizic acid		Nucleoprotein	Predicted binding site 4	-7.2
3084066	Ladanein		Nucleoprotein	Predicted binding site 4	-6.5
5280459	Quercitrin		Nucleoprotein	Predicted binding site 4	-6.8
135403798	Theaflavin		Nucleoprotein	Predicted binding site 4	-7.1
9954082	U18666A		Nucleoprotein	Predicted binding site 4	-6.1
3010818	Telaprevir		Mpro	Catalytic pocket	-8.4
DDC117	D1		Mpro	Catalytic pocket	-8.8
DDC118	D2		Mpro	Catalytic pocket	-8.3
DDC119	D3		Mpro	Catalytic pocket	-8.1
DDC120	D4		Mpro	Catalytic pocket	-9
71226662	Acalabrutinib		DHODH	Catalytic pocket	-10.3
60795	Aripiprazole		DHODH	Catalytic pocket	-11.6
16363	Benperidol		DHODH	Catalytic pocket	-11.6
11978813	Brexpiprazole		DHODH	Catalytic pocket	-11.5
24812758	Canagliflozin		DHODH	Catalytic pocket	-10.7
25145656	Capmatinib		DHODH	Catalytic pocket	-13.5
54726191	Dolutegravir		DHODH	Catalytic pocket	-11.4
3151	Domperidone		DHODH	Catalytic pocket	-11.7
3168	Droperidol		DHODH	Catalytic pocket	-11.7
3478	Glipizide		DHODH	Catalytic pocket	-10.8
3488	Glyburide		DHODH	Catalytic pocket	-10.9
11677589	Grapiprant		DHODH	Catalytic pocket	-11.4
5291	Imatinib		DHODH	Catalytic pocket	-11.5
11610526	Lasmiditan		DHODH	Catalytic pocket	-11.3
66599893	Netarsudil		DHODH	Catalytic pocket	-12.1
24958200	Niraparib		DHODH	Catalytic pocket	-11.1
115237	Paliperidone		DHODH	Catalytic pocket	-12.3
9924495	Perampanel		DHODH	Catalytic pocket	-6.2
25151352	Pexidartinib		DHODH	Catalytic pocket	-11.7
54671008	Raltegravir		DHODH	Catalytic pocket	-10.8
11167602	Regorafenib		DHODH	Catalytic pocket	-12.5
118513932	Risdiplam		DHODH	Catalytic pocket	-12
5073	Risperidone		DHODH	Catalytic pocket	-12
60149	Sertindole		DHODH	Catalytic pocket	-10.6
216239	Sorafenib		DHODH	Catalytic pocket	-12.1
11476460	Tedizolid phosphate		DHODH	Catalytic pocket	-9.9
6918314	Vilazodone		DHODH	Catalytic pocket	-12.1
6918155	Alvesco		nsp9	Predicted binding site	-8.4
6918296	Avodart		nsp9	Predicted binding site	-8.5
6420006	Dihydroergotoxine		nsp9	Predicted binding site	-9.1
3396	Fluspirilene		nsp9	Predicted binding site	-8.1
5591	Troglitazone		nsp9	Predicted binding site	-7.2
DDC121	Hydrozinocurcumin		ACE2	Catalytic pocket	-9.5
DDC121	Hydrozinocurcumin		PAR-1	Active site	-9.9
197081	Cyanidin-3-O-glucoside		PL-PRO	S3/S4 pockets	-7.5
3663	Hypericin		PL-PRO	S3/S4 pockets	-9.9
5280805	Rutin		PL-PRO	S3/S4 pockets	-8.2
5281627	Hinokiflavone		S-glycoprotein	S2 subunit	-11.1
5281694	Robustaflavone		S-glycoprotein	S2 subunit	-11.3
ZINC02123811	ZINC02123811		Mpro	Catalytic pocket	-9
10698767	cis-Annonacin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-4.8
DDC122	5-methyltetraydrofolic acid		S-glycoprotein	ACE2:S-glycoprotein	-8.5
135398658	Folic Acid		S-glycoprotein	ACE2:S-glycoprotein	-8
135398658	Folic acid		PL-PRO	S3/S4 pockets	-7.8
135398658	Folic acid		Mpro	Catalytic pocket	-7.9
135398658	Folic acid		nsp15	Catalytic pocket	-7.6
9909368	Ginkgolide-A		PL-PRO	S3/S4 pockets	-5.4
32778	Glisoxepide		nsp15	Catalytic pocket	-8.7
54682511	Magnesium Ascorbate		Mpro	Catalytic pocket	-5.2
DDC123	NADH		nsp15	Catalytic pocket	-6.7
16362	Pimozide		Mpro	Catalytic pocket	-8.5
135444742	Tetrahydrofolic acid		S-glycoprotein	ACE2:S-glycoprotein	-8.2
DDC124	Compound 5h		Mpro	Catalytic pocket	-8.4
DDC125	GRL-1720		Mpro	Catalytic pocket	-6.9
636405	Cefpiramide (CPM)		ACE2	Catalytic pocket	-10.6
14034151	Cyanidin-3-rutinoside		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.5
101423532	Floralginsenoside B		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.9
16655212	Floralginsenoside C		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.8
101423533	Floralginsenoside E		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.6
101423534	Floralginsenoside F		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.6
23652174	Floralquinquenoside D		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.4
51346152	Galangin-3-rutinoside		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7
136193068	ChEMBL398869		Mpro	Catalytic pocket	-7.4
136193068	ChEMBL398869		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.3
5281633	Gartanin		Mpro	Catalytic pocket	-7.9
5281692	Robinetin		Mpro	Catalytic pocket	-7.5
DDC126	LaBECar-1		Mpro	Catalytic pocket	-8.6
DDC133	LaBECFar-11		Mpro	Catalytic pocket	-7.8
DDC134	LaBECFar-17		Mpro	Catalytic pocket	-6.4
DDC127	LaBECFar-3		Mpro	Catalytic pocket	-7.5
DDC128	LaBECFar-4		Mpro	Catalytic pocket	-8.2
DDC129	LaBECFar-5		Mpro	Catalytic pocket	-7.8
DDC130	LaBECFar-6		Mpro	Catalytic pocket	-7.9
DDC131	LaBECFar-7		Mpro	Catalytic pocket	-8.9
DDC132	LaBECFar-9		Mpro	Catalytic pocket	-8.8
DDC135	35c		Mpro	Catalytic pocket	-4.9
DDC136	36c		Mpro	Catalytic pocket	-5
11857239	Narlaprevir		Mpro	Catalytic pocket	-6.8
442101	Cichoriin		Mpro	Catalytic pocket	-7.6
442101	Cichoriin		Mac1	Catalytic pocket	-7.7
442101	Cichoriin		RdRp	Catalytic pocket	-6.3
442101	Cichoriin		nsp13	ATP binding site	-6.5
442101	Cichoriin		nsp13	Nucleic acids binding site	-7.8
442101	Cichoriin		nsp14	Exoribonuclease active site	-7.5
442101	Cichoriin		nsp14	Methyltransferase active site	-7.6
442101	Cichoriin		Nucleoprotein	Predicted binding site 1	-6.3
2536	Camostat		TMPRSS2	Catalytic pocket	-7.4
10077207	Baicalein-7-O-diglucoside		Mpro	Catalytic pocket	-8.8
14135335	Chrysin-7-O-glucuronide		Mpro	Catalytic pocket	-8.6
3084961	Oroxindin		Mpro	Catalytic pocket	-8.2
5281697	Scutellarein		Mpro	Catalytic pocket	-8
72282	(2s,3r)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4h-chromen-4-one		S-glycoprotein	ACE2:S-glycoprotein	-6.8
135409387	2-(Isoxazol-3-yl)-1,6,7,9-tetrahydroimidazo[4,5-d]pyrano[4,3-b]pyridine		S-glycoprotein	ACE2:S-glycoprotein	-6.8
ZINC104875569	ZINC104875569		S-glycoprotein	ACE2:S-glycoprotein	-6.6
44258136	Luteolin-7-glucoside-3′-glucuronide		Mpro	Catalytic pocket	-8.7
10459878	Melitric acid A		ACE2	Catalytic pocket	-10.3
15599309	3α‐Hydroxy‐3, 5‐dihydromonacolin L		Mpro	Catalytic pocket	-6.4
DDC137	Aspergillide B1		Mpro	Catalytic pocket	-7.3
37768	Amikacin		Mpro	Catalytic pocket	-6
5486699	Troxerutin		Mpro	Catalytic pocket	-8.1
DDC138	Chloroquinetrithaizone (CQ-TrOne)		Mpro	Catalytic pocket	-7.4
60613	Cidofovir		Mpro	Catalytic pocket	-6.3
60613	Cidofovir		nsp9	RNA binding site	-5
60613	Cidofovir		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-5.2
60613	Cidofovir		S-glycoprotein	S2 subunit	-6.4
213039	Darunavir		nsp9	RNA binding site	-7.3
213039	Darunavir		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.5
213039	Darunavir		S-glycoprotein	S2 subunit	-8.3
5362440	Indinavir		nsp9	RNA binding site	-7.5
5362440	Indinavir		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.2
5362440	Indinavir		S-glycoprotein	S2 subunit	-9.8
5282192	Sorivudine		Mpro	Catalytic pocket	-6.6
5282192	Sorivudine		nsp9	RNA binding site	-5.6
5282192	Sorivudine		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-5.2
5282192	Sorivudine		S-glycoprotein	S2 subunit	-6.9
DDC139	dPdZ		RdRp	Catalytic pocket	-8
DDC140	BBB_26580140		Mpro	Catalytic pocket	-7
11959932	SCHEMBL12616233		Mpro	Catalytic pocket	-6.5
126675220	SCHEMBL18616095		Mpro	Catalytic pocket	-6.7
134506663	SCHEMBL20148701		Mpro	Catalytic pocket	-6
480775	Dehydroglyasperin C		Mpro	Catalytic pocket	-7.3
10473311	Licochalcone D		Mpro	Catalytic pocket	-7.9
503737	Liquiritin		Mpro	Catalytic pocket	-7.5
73568	Corilagin (RAI-S-37)		RdRp	Catalytic pocket	-8
4413	Nafamostat		Mpro	Catalytic pocket	-8.2
4413	Nafamostat		PL-PRO	S1/S2 pockets	-7
73442847	VR23		Mpro	Catalytic pocket	-8.2
73442847	VR23		PL-PRO	S1/S2 pockets	-6.4
5281600	Amentoflavone		nsp16	SAM binding site	-9.8
64982	Baicalin		nsp16	SAM binding site	-8.8
107971	Daidzin		nsp16	SAM binding site	-8.4
5280637	Luteoloside		nsp16	SAM binding site	-8.8
6474640	1,3-Dicaffeoylquinic acid		Mpro	Catalytic pocket	-8.3
5281771	Echinacoside		Mpro	Catalytic pocket	-8.1
DDC141	Inulin		Mpro	Catalytic pocket	-6.2
440946	Levan N		Mpro	Catalytic pocket	-6.8
44259796	Quercetagetin 7-glucoside		Mpro	Catalytic pocket	-7.8
DDC144	C3G		Mpro	Catalytic pocket	-8.2
DDC144	C3G		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.6
DDC143	GRN		Mpro	Catalytic pocket	-8.8
DDC143	GRN		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.1
DDC142	HCR		Mpro	Catalytic pocket	-8.9
DDC145	K7G		Mpro	Catalytic pocket	-8.2
DDC145	K7G		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-6.7
46192186	CHEMBL1096281		nsp1	40s ribosomal subunit binding site	-6.5
11408432	CHEMBL175656		nsp1	40s ribosomal subunit binding site	-7.2
60145805	CHEMBL2022920		nsp1	40s ribosomal subunit binding site	-7.3
DDC154	compound (10)		Mpro	Catalytic pocket	-7.8
DDC146	compound (2)		Mpro	Catalytic pocket	-6.3
DDC147	compound (3)		Mpro	Catalytic pocket	-6.5
DDC148	compound (4)		Mpro	Catalytic pocket	-6.7
DDC149	compound (5)		Mpro	Catalytic pocket	-7.6
DDC150	compound (6)		Mpro	Catalytic pocket	-7.8
DDC151	compound (7)		Mpro	Catalytic pocket	-7.7
DDC152	compound (8)		Mpro	Catalytic pocket	-6.9
DDC153	compound (9)		Mpro	Catalytic pocket	-7.4
DDC156	(2S)-5,7-dihydroxy-4′-methoxy-8-prenylflavanone		ACE2	Catalytic pocket	-9.4
9866908	Broussoflavonol F		ACE2	Catalytic pocket	-9.8
5481963	Glyasperin A		ACE2	Catalytic pocket	-10.4
5281654	Isorhamnetin		ACE2	Catalytic pocket	-9.2
DDC155	Sulabiroins A		ACE2	Catalytic pocket	-9.6
5488548	Alvimopan		TMPRSS2	Catalytic pocket	-7.5
5488548	Alvimopan		ACE2	Catalytic pocket	-9.8
68682	Arbekacin		TMPRSS2	Catalytic pocket	-6.4
68682	Arbekacin		ACE2	Catalytic pocket	-8.4
2993	Dequalinium		TMPRSS2	Catalytic pocket	-6.1
2993	Dequalinium		ACE2	Catalytic pocket	-9.5
3357	Fleroxacin		TMPRSS2	Catalytic pocket	-6.3
3357	Fleroxacin		ACE2	Catalytic pocket	-8.5
92727	Lopinavir		TMPRSS2	Catalytic pocket	-6.6
92727	Lopinavir		ACE2	Catalytic pocket	-10.6
454216	Valrubicin		TMPRSS2	Catalytic pocket	-7.7
454216	Valrubicin		ACE2	Catalytic pocket	-9.8
DDC157	Toruatone		S-glycoprotein	S2 subunit	-6.5
DDC160	20(29)-Lupene-3β-isoferulate		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.8
183528	Bromotopsentin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.4
DDC158	Cissacapine		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.7
5273355	Octahydroeuclein		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.9
101394575	Ornithosaponin A		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.7
DDC159	P57 (glycoside)		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.6
10328225	Saundersioside G		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.6
16115802	Scutiaquinone B		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8
15513433	Sodwanone R		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8.3
25137460	Sutherlandioside A		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.2
25137617	Sutherlandioside C		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.6
25137459	Sutherlandioside D		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.4
135545472	Bisindigotin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8
54671008	Raltegravir		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.5
102253062	Racemoside A		Mpro	Catalytic pocket	-9.6
102253063	Racemoside B		Mpro	Catalytic pocket	-9.5
101847690	Shatavarin IX		Mpro	Catalytic pocket	-8.7
91827019	Withanoside VI		Mpro	Catalytic pocket	-8.9
31553	Silybin		Mpro	Catalytic pocket	-7.9
31553	Silybin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.3
31553	Silybin		RdRp	Catalytic pocket	-7.4
265237	Withaferin A		Mpro	Catalytic pocket	-7.9
265237	Withaferin A		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.3
265237	Withaferin A		RdRp	Catalytic pocket	-6.9
10531	Ergoloid		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-8.4
440735	Eriodictyol		S-glycoprotein	ACE2:S-glycoprotein	-7.3
3663	Hypericin		S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	-7.8
5369881	Isoniazid pyruvate		S-glycoprotein	ACE2:S-glycoprotein	-6.1
6604200	Nitrofurantoin		S-glycoprotein	ACE2:S-glycoprotein	-7.7
54671008	Raltegravir		Mpro	Catalytic pocket	-8.7
5493444	Aliskiren		Mpro	Catalytic pocket	-7
26172	Mopidamol		Mpro	Catalytic pocket	-7
54682938	Rolitetracycline		Mpro	Catalytic pocket	-7.3
135483770	Capreomycin		Mpro	Catalytic pocket	-7.1
56843746	Ceftolozane		Mpro	Catalytic pocket	-7.5
208898	Dronedarone		Mpro	Catalytic pocket	-6.2
6918606	Isavuconazonium		Mpro	Catalytic pocket	-7
11434065	Pradaxa		Mpro	Catalytic pocket	-6.8
90122671	JPC-3210		Mpro	Catalytic pocket	-7.8
89508529	SJ-733		Mpro	Catalytic pocket	-8.5
10184653	Afatinib		Mpro	Catalytic pocket	-8.8
16229	Bamifylline		Mpro	Catalytic pocket	-7.4
68884	Binifibrate		Mpro	Catalytic pocket	-7.3
150311	Ezetimibe		Mpro	Catalytic pocket	-8.3
71526737	Macimorelin acetate		Mpro	Catalytic pocket	-8
5069	Rilmazafone		Mpro	Catalytic pocket	-7.3
451415	Aclarubicin		S-glycoprotein	ACE2:S-glycoprotein	-8.7
131750717	AFN911		S-glycoprotein	ACE2:S-glycoprotein	-8.7
2247	Astemizole		S-glycoprotein	ACE2:S-glycoprotein	-8.4
148192	Atazanavir		S-glycoprotein	ACE2:S-glycoprotein	-7.7
47320	Atracurium besylate		S-glycoprotein	ACE2:S-glycoprotein	-7.6
2541	Candesartan		S-glycoprotein	ACE2:S-glycoprotein	-7.3
55891	Fosinopril		S-glycoprotein	ACE2:S-glycoprotein	-8.2
44603531	Grazoprevir		S-glycoprotein	ACE2:S-glycoprotein	-7.7
108222	Hydroxyitraconazole		S-glycoprotein	ACE2:S-glycoprotein	-8.8
3002977	Maraviroc		S-glycoprotein	ACE2:S-glycoprotein	-8
441243	Saquinavir		S-glycoprotein	ACE2:S-glycoprotein	-9.4
6324663	Saralasin		S-glycoprotein	ACE2:S-glycoprotein	-7.4
DDC161	Senkti		S-glycoprotein	ACE2:S-glycoprotein	-6.7
24873435	Simeprevir		S-glycoprotein	ACE2:S-glycoprotein	-10.4
24775005	Sonidegib		S-glycoprotein	ACE2:S-glycoprotein	-9.8
3010818	Telaprevir		S-glycoprotein	ACE2:S-glycoprotein	-8.1
54682461	Tipranavir		S-glycoprotein	ACE2:S-glycoprotein	-7.9
5311497	Vinorelbine		S-glycoprotein	ACE2:S-glycoprotein	-6.8
11953931	Voacamine		S-glycoprotein	ACE2:S-glycoprotein	-9.2
5717	Zafirlukast		S-glycoprotein	ACE2:S-glycoprotein	-9
492405	favipiravir		RdRp	Catalytic pocket	-4.6
60825	Lamivudine		RdRp	Catalytic pocket	-5
DDC162	New1		RdRp	Catalytic pocket	-6.5
DDC171	New10		RdRp	Catalytic pocket	-6.6
DDC163	New2		RdRp	Catalytic pocket	-6.3
DDC164	New3		RdRp	Catalytic pocket	-4.7
DDC165	New4		RdRp	Catalytic pocket	-6.3
DDC166	New5		RdRp	Catalytic pocket	-6.4
DDC167	New6		RdRp	Catalytic pocket	-6.4
DDC168	New7		RdRp	Catalytic pocket	-5.7
DDC169	New8		RdRp	Catalytic pocket	-5.9
DDC170	New9		RdRp	Catalytic pocket	-5.4
ID	Name	Structure	Target	Pocket	Vina Score

Target	Name	Structures	Pockets	Organism	Uniprot
nsp1	Host translation inhibitor nsp1	6ZLW 6ZM7 6ZME 6ZMI 6ZMO 6ZMT 6ZN5 6ZOJ 6ZOK 6ZON More...	40s ribosomal subunit binding site; Predicted binding site 1; Predicted binding site 2;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
Mac1	Non-structural protein 3	5RS7 5RS8 5RS9 5RSB 5RSC 5RSD 5RSE 5RSF 5RSG 5RSH More...	Catalytic pocket;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
PL-PRO	Non-structural protein 3	6W9C 6WRH 6WUU 6WX4 6WZU 6XA9 6XAA 6XG3 6YVA 7CJD More...	S1/S2 pockets; S3/S4 pockets;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
Mpro	3C-like proteinase	5R7Y 5R7Z 5R80 5R81 5R82 5R83 5R84 5R8T 5RE4 5RE5 More...	Catalytic pocket;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
nsp9	Non-structural protein 9	6W4B 6W9Q 6WC1 6WXD	Predicted binding site; RNA binding site;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
RdRp	RNA-directed RNA polymerase	6M71 6XEZ 6XQB 6YYT 7AAP 7B3B 7B3C 7B3D 7BTF 7BV1 More...	Catalytic pocket;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
nsp13	Helicase	5RL6 5RL7 5RL8 5RL9 5RLB 5RLC 5RLD 5RLE 5RLF 5RLG More...	ATP binding site; Nucleic acids binding site;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
nsp14	Proofreading exoribonuclease	/	Exoribonuclease active site; Methyltransferase active site;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
nsp15	Uridylate-specific endoribonuclease	5S6X 5S6Y 5S6Z 5S70 5S71 5S72 6VWW 6W01 6WLC 6WXC More...	Catalytic pocket;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
nsp16	2'-O-methyltransferase	6W4H 6W61 6W75 6WJT 6WKQ 6WKS 6WQ3 6WRZ 6WVN 6XKM More...	PPI surface (nsp16:nsp10); SAM binding site;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTD1
S-glycoprotein	Spike glycoprotein	6LVN 6LXT 6LZG 6M0J 6M17 6M1V 6VSB 6VW1 6VXX 6VYB More...	ACE2:S-glycoprotein; PPI surface (ACE2:S-glycoprotein); S2 subunit;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTC2
Nucleoprotein	Nucleoprotein	6M3M 6VYO 6WJI 6WKP 6WZO 6WZQ 6YI3 6YUN 6ZCO 7ACS More...	Predicted binding site 1; Predicted binding site 2; Predicted binding site 3; Predicted binding site 4;	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)	P0DTC9
ACE2	Angiotensin-converting enzyme 2	1R42 1R4L 2AJF 3D0G 3D0H 3D0I 3KBH 3SCI 3SCJ 3SCK More...	Catalytic pocket; PPI surface (ACE2:S-glycoprotein);	Homo sapiens (Human)	Q9BYF1
TMPRSS2	Transmembrane protease serine 2	7MEQ	Catalytic pocket;	Homo sapiens (Human)	O15393
DHODH	Dihydroorotate dehydrogenase (quinone), mitochondrial	1D3G 1D3H 2B0M 2BXV 2FPT 2FPV 2FPY 2FQI 2PRH 2PRL More...	Catalytic pocket;	Homo sapiens (Human)	Q02127
PAR-1	Proteinase-activated receptor 1	1NRN 1NRO 1NRP 1NRQ 1NRR 3BEF 3HKI 3HKJ 3LU9 3VW7 More...	Active site;	Homo sapiens (Human)	P25116

Name in Reference	Structure	Sources	Methods	Target	Pocket	References
19-Nortestosterone	9904	Experimental, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Mesterolone	15020	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Oleanolic acid	10494	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Rutin	5280805	Approved, Experimental, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Ursolic acid	64945	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.7324/JAPS.2021.110217
Angiotensin II human Acetate	172197	Drug-like	PLANTS, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.11847381
Cobicistat (GS-9350)	25151504	Approved	PLANTS, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.11847381
GHRP-2	44208944	Drug-like	PLANTS, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.11847381
Indinavir	5362440	Approved	PLANTS, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.11847381
Amitriptyline	2160	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Benzylpenicillin	5904	Approved, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Biltricide	4891	Approved, Investigational, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Chloroquine	2719	Approved, Investigational, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Chlorothiazide	2720	Approved, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Cinacalcet	156419	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Ethoheptazine	6469	Approved, Withdrawn	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Formoterol	3410	Approved, Investigational	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Labetalol	3869	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Levamisole	26879	Approved, Investigational, Vet approved, Withdrawn	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Naphazoline	4436	Approved, Investigational	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Pethidine	4058	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Procainamide	4913	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Terbinafine	1549008	Approved, Investigational, Vet approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Tetrahydrozoline	5419	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Ticlopidine	5472	Approved	SEESAR (www.biosolveit.de/SeeSAR)	PL-PRO	S3/S4 pockets	10.26434/chemrxiv.11860011.v2
Ribavirin	37542	Approved	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.lfs.2020.117477
Sofosbuvir	45375808	Approved	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.lfs.2020.117477
Indinavir	5362440	Approved	Autodock Vina, RosettaCommons	Mpro	Catalytic pocket	10.20944/preprints202002.0242.v2
Remdesivir	121304016	Approved, Investigational	Autodock Vina, RosettaCommons	RdRp	Catalytic pocket	10.20944/preprints202002.0242.v2
Remdesivir	121304016	Approved, Investigational	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.lfs.2020.117477
IDX-184	135565589	Drug-like	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.lfs.2020.117477
Apigetrin	5280704	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Catechin	9064	Approved, Withdrawn	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Curcumin	969516	Investigational	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Demethoxycurcumin	5469424	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Epigallocatechin	107905	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Kaempferol	5280863	Experimental	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Luteolin-7-glucoside	5280637	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Naringenin	439246	Experimental	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Oleuropein	56842347	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Quercetin	5280343	Experimental, Investigational	Autodock 4.2	Mpro	Catalytic pocket	10.20944/preprints202003.0226.v1
Pedunculagin	442688	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202003.0277.v1
Punicalin	5388496	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202003.0277.v1
Tercatain	14411426	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202003.0277.v1
Theaflavin	135403798	Drug-like	iDock	RdRp	Catalytic pocket	10.1002/jmv.25761
Atovaqoune	DDC4	Drug-like	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Benzonatate	7699	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Bepotastine	164522	Drug-like	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Darunavir	213039	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Daunorubicin	30323	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Metamizole	3111	Approved, Investigational, Withdrawn	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Mitoxantrone	4212	Approved, Investigational	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Moexpril	DDC3	Drug-like	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Nelfinavir	64143	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Rosuvastatin	446157	Approved	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
Saquinavir	441243	Approved, Investigational	MOE	Mpro	Catalytic pocket	10.26434/chemrxiv.12049647.v1
ZINC000152975931	ZINC000152975931	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000152979101	ZINC000152979101	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000541676760	ZINC000541676760	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000541677852	ZINC000541677852	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000543523837	ZINC000543523837	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000543523838	ZINC000543523838	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000544491491	ZINC000544491491	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000544491494	ZINC000544491494	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC000636416501	ZINC000636416501	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC001362111980	ZINC001362111980	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
ZINC001627499877	ZINC001627499877	Drug-like	Deep Docking, Glide	Mpro	Catalytic pocket	10.1002/minf.202000028
(E)-1-(2-Hydroxy-4-methoxyphenyl)-3-[3-[(E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one	101502236	Drug-like	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Apiin	5280746	Drug-like	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone)	101526067	Drug-like	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Diacetylcurcumin	6441419	Drug-like	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Diosmin	5281613	Approved, Investigational	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Hesperidin	10621	Approved, Investigational	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Rutin	5280805	Approved, Experimental, Investigational	Molegro Virtual Docker 7	Mpro	Catalytic pocket	10.20944/preprints202003.0333.v1
Aloe-emodin	10207	Drug-like	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Enoxacin	3229	Approved, Investigational	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Nelfinavir	64143	Approved	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Rhein	10168	Experimental	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Withanolide A	11294368	Drug-like	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
Withanolide D	161671	Drug-like	Autodock 4.2, Autodock Vina	Mpro	Catalytic pocket	10.20944/preprints202003.0349.v1
5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone	11610052	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.03.009
Methyl rosmarinate	6479915	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.03.009
Myricitrin	5281673	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.03.009
Atovaquone	74989	Approved	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Dasabuvir	56640146	Approved	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Dolutegravir	54726191	Approved	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Doxycycline	54671203	Approved, Investigational, Vet approved	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Maraviroc	3002977	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Saquinavir	441243	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Simeprevir	66576988	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.36877/pddbs.a0000065
Eucalyptol	2758	Experimental, Nutraceutical	1-click docking ( https://mcule.com/apps/1-click-docking/), Swiss Dock	Mpro	Catalytic pocket	10.20944/preprints202003.0455.v1
CL-275838	163983	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Folinic acid (Leucovorin)	135403648	Approved	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Fostamatinib	11671467	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Itacitinib	53380437	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
ITX5061	56843466	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Oberadilol	3047798	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Pilaralisib	56599306	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Poziotinib	25127713	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Telcagepant	11319053	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Vidupiprant	42641863	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
Ziprasidone	60854	Approved	Autodock Vina	Mpro	Catalytic pocket	10.1093/bioinformatics/btaa224
(+,-)-Octopamine HCl	102484	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Amiloride hydrochloride	16230	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Aminophylline	9433	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Aminosalicylate Sodium	16051922	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Bemegride	2310	Experimental	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Chromocarb	2741	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Cysteamine HCl	6058	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Methazolamide	4100	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Methoxamine hydrochloride	6081	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Nicotinamide	936	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Propylthiouracil	657298	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Pyrazinamide	1046	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Ribavirin	37542	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Telbivudine	159269	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Temozolomide	5394	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Tioxolone	72139	Experimental	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Triflusal	9458	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Vitamin B12	5311498	Approved, Nutraceutical	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Zonisamide	5734	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117627
Nigellidine	136828302	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202004.0079.v1
α-Hederin	1464054	Drug-like	MOE	Mpro	Catalytic pocket	10.20944/preprints202004.0079.v1
ABT450 (Paritaprevir)	45110509	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Asunaprevir	16076883	Approved, Investigational, Withdrawn	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
CGP42112A	123794	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Galidesivir	10445549	Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Indinavir	5362440	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Lopinavir	92727	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Marboran (Methisazone)	667492	Experimental	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Remdesivir	121304016	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Ritonavir	392622	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Cinanserin	5475158	Drug-like	Glide,Free energy perturbation	Mpro	Catalytic pocket	10.1038/s41586-020-2223-y
Azithromycin	447043	Approved	MOE (pharmacophore-based search and docking)	Mpro	Catalytic pocket	10.26434/chemrxiv.12093900.v1
Carfilzomib	11556711	Approved, Investigational	MOE (pharmacophore-based search and docking)	Mpro	Catalytic pocket	10.26434/chemrxiv.12093900.v1
Cyclosporine A	5284373	Approved, Investigational, Vet approved	MOE (pharmacophore-based search and docking)	Mpro	Catalytic pocket	10.26434/chemrxiv.12093900.v1
Jensenone	11594161	Drug-like	1-click docking ( https://mcule.com/apps/1-click-docking/), Swiss Dock	Mpro	Catalytic pocket	10.5281/zenodo.3748477
Darunavir	213039	Approved	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Nat-1	Not available	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Remdesivir	121304016	Approved, Investigational	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Saquinavir	441243	Approved, Investigational	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Syn-16	Not available	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1751298
Lopinavir	92727	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1752802
Oseltamivir	65028	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1752802
Ritonavir	392622	Approved, Investigational	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1752802
Comp19	DDC9	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Comp27	DDC5	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Comp30	DDC6	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Comp39	DDC7	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Comp77	DDC8	Drug-like	Ligand Generative Adversarial Network (LIGANN), Autodock 4	Mpro	Catalytic pocket	10.1016/j.cplett.2020.137489
Carfilzomib	11556711	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Compound-23727975	23727975	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Elbasvir	71661251	Approved	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Eravacycline	54726192	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Lopinavir	92727	Approved	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Valrubicin	454216	Approved	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c00179
Darunavir	213039	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1039/D0RA01899F
Indinavir	5362440	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1039/D0RA01899F
Anidulafungin	166548	Approved, Investigational	SwissDock, MD	RdRp	Catalytic pocket	10.31219/osf.io/urxwh
Penciclovir	135398748	Approved	SwissDock, MD	RdRp	Catalytic pocket	10.31219/osf.io/urxwh
Suramin	5361	Investigational	SwissDock, MD	RdRp	Catalytic pocket	10.31219/osf.io/urxwh
Fluvastatin	446155	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.5114/aoms.2020.94655
Lovastatin	53232	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.5114/aoms.2020.94655
Pitavastatin	5282452	Approved	Autodock Vina	Mpro	Catalytic pocket	10.5114/aoms.2020.94655
Rosuvastatin	446157	Approved	Autodock Vina	Mpro	Catalytic pocket	10.5114/aoms.2020.94655
Loprazolam	3033860	Experimental	Autodock 4.2, MD	TMPRSS2	Catalytic pocket	10.1080/07391102.2020.1758791
Lurasidone	213046	Approved, Investigational	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1758791
Rubitecan	472335	Investigational	Autodock 4.2, MD	TMPRSS2	Catalytic pocket	10.1080/07391102.2020.1758791
Talampicillin	71447	Experimental	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1758791
ZINC103558522	ZINC103558522	Drug-like	Autodock 4.2, MD	TMPRSS2	Catalytic pocket	10.1080/07391102.2020.1758791
ZINC12481889	ZINC12481889	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1758791
ZINC15988935	ZINC15988935	Drug-like	Autodock 4.2, MD	TMPRSS2	Catalytic pocket	10.1080/07391102.2020.1758791
ZINC702323	ZINC702323	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1758791
cmp1	DDC18	Drug-like	Autodock Vina, Glide, MD	nsp13	ATP binding site	10.1016/j.jpha.2020.04.008
cmp11	DDC20	Drug-like	Autodock Vina, Glide, MD	nsp13	ATP binding site	10.1016/j.jpha.2020.04.008
cmp12	DDC11	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp14	DDC12	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp15	DDC21	Drug-like	Autodock Vina, Glide, MD	nsp13	ATP binding site	10.1016/j.jpha.2020.04.008
cmp17	DDC13	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp17a	DDC16	Drug-like	Autodock Vina, Glide, MD	RdRp	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp18	DDC14	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp2	DDC15	Drug-like	Autodock Vina, Glide, MD	RdRp	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp21	DDC17	Drug-like	Autodock Vina, Glide, MD	RdRp	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp3	DDC10	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.1016/j.jpha.2020.04.008
cmp3a	DDC19	Drug-like	Autodock Vina, Glide, MD	nsp13	ATP binding site	10.1016/j.jpha.2020.04.008
3,4,5-tricaffeoylquinic acid	6440783	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
3,5-Dicaffeoylquinic acid	6474310	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
3-O-caffeoylquinic	DDC22	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Absinthin	442138	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Absinthin	442138	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Anabsinthin	44558930	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Chrysoeriol 8-C-glucoside	44258170	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Delphinidin 3-O-glucoside	443650	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Dicaffeoylquinic acid	12358846	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Isosakuranetin 7-O-neohesperidoside	442456	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Oleanolic acid	10494	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Petunidin 3-O-glucoside	443651	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Piperolactam A	3081016	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin 3-glucuronide-7-glucoside	44259245	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin 3-glucuronide-7-glucoside	44259245	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin 3-vicianoside	44259139	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin 3-vicianoside	44259139	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Quercetin-7-O-galactoside	DDC23	Drug-like	Rigid Docking	ACE2	Catalytic pocket	10.26355/eurrev_202004_21036
Riboflavin	493570	Approved, Investigational, Nutraceutical, Vet approved	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Schaftoside	442658	Drug-like	Rigid Docking	Mpro	Catalytic pocket	10.26355/eurrev_202004_21036
Acetoside	5281800	Investigational	Discovery (LigandFitDock)	Mpro	Catalytic pocket	10.1016/j.jep.2020.112932
Glyasperin F	392442	Drug-like	Discovery (LigandFitDock)	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jep.2020.112932
Isorhamnetin	5281654	Drug-like	Discovery (LigandFitDock)	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jep.2020.112932
Andrographolide	5318517	Investigational	DOCK6	Mpro	Catalytic pocket	10.1080/07391102.2020.1760136
3-phenyllactic acid	3848	Drug-like	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Caffeic acid	689043	Experimental, Investigational	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Caffeic acid phenylethyl ester (CAPE)	5281787	Drug-like	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Chrysin	5281607	Experimental	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Galangin	5281616	Drug-like	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Lumichrome	5326566	Experimental	Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12115359.v1
Cobicistat	25151504	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1757510
Darunavir	213039	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1757510
Lopinavir	92727	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1757510
Ritonavir	392622	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1757510
Crocin	5281233	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1758790
Digitoxigenin	4369270	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1758790
β-Eudesmol	91457	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1758790
Antrafenine	68723	Approved	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Antrafenine	68723	Approved	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Aticaprant	44129648	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Bemcentinib	46215462	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Conivaptan	151171	Approved, Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
DB02449	444789	Experimental	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
DB03067	657141	Experimental	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Entrectinib	25141092	Approved, Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Genz-10850	447767	Experimental	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Itacitinib	53380437	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Lifirafenib	89670174	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Lifitegrast	11965427	Approved	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
MK-3207	25019940	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
PF-04457845	24771824	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Phthalocyanine	86280045	Drug-like	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Ridinilazole	16659285	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
SAR-125844	25182860	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Siramesine	9829526	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Sonidegib	24775005	Approved, Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Tegobuvir	23649154	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
TG-100801	11973736	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
Tirilazad	104903	Investigational	Autodock Vina, MD	nsp16	PPI surface (nsp16:nsp10)	10.3390/v12050525
a-ketoamide-11r	DDC25	Drug-like	Autodock Vina, Gold, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1761883
Baicalin	64982	Drug-like	Autodock Vina, Gold, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1761883
Cyanidin 3-glucoside	197081	Drug-like	Autodock Vina, Gold, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1761883
Resveratrol	445154	Investigational	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1762743
Saikosaponin U	100958092	Drug-like	Glide	S-glycoprotein	S2 subunit	10.1080/07391102.2020.1762741
Emetine	10219	Experimental	EADock	Mpro	Catalytic pocket	10.1080/07391102.2020.1763201
Hesperidin	10621	Approved, Investigational	EADock	Mpro	Catalytic pocket	10.1080/07391102.2020.1763201
Indinavir	5362440	Approved	EADock	Mpro	Catalytic pocket	10.1080/07391102.2020.1763201
Rutin	5280805	Approved, Experimental, Investigational	EADock	Mpro	Catalytic pocket	10.1080/07391102.2020.1763201
Isothymol	10364	Drug-like	MOE, MD	ACE2	Catalytic pocket	10.1080/07391102.2020.1763199
Disulfiram	3117	Approved	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764393
Chlorogenic acid	1794427	Investigational	Autodock 4.2	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jff.2020.104016
Phillyrin	101712	Drug-like	Autodock 4.2	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jff.2020.104016
Narcissoside	5481663	Drug-like	Molegro Virtual Docker software (MVD)	Mpro	Catalytic pocket	10.1016/j.bj.2020.05.002
10-Hydroxyusambarensine	10433813	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764868
22-Hydroxyhopan-3-one	DDC26	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764868
6-Oxoisoiguesterin	21575473	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764868
Cryptoquindoline	9981100	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1764868
Birinapant	49836020	Investigational	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Leupeptin	72429	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Lypressin	644076	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Nelfinavir	64143	Approved	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Octreotide	448601	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Pepstatin	5478883	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1768151
Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside	DDC30	Drug-like	Unknown	Mpro	Catalytic pocket	10.1039/D0RA03582C
Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-glucopyranoside	DDC29	Drug-like	Unknown	Mpro	Catalytic pocket	10.1039/D0RA03582C
Isorhamnetin-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside (narcissin)	DDC27	Drug-like	Unknown	Mpro	Catalytic pocket	10.1039/D0RA03582C
Kaempferol-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside	DDC28	Drug-like	Unknown	Mpro	Catalytic pocket	10.1039/D0RA03582C
(-)-taxifolin	712316	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Amprenavir	65016	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Apixaban	10182969	Approved	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Betrixaban	10275777	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-1	DDC31	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-10	DDC32	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-11	DDC33	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-12	DDC34	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-2	DDC35	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-3	DDC36	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-4	DDC37	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-5	DDC38	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-6	DDC39	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-7	DDC40	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-8	DDC41	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
CP-9	DDC42	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Glecaprevir	66828839	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Lorecivivint	135565709	Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Nelfinavir	64143	Approved	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Rhamnetin	5281691	Drug-like	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Rivaroxaban	9875401	Approved	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Saquinavir	441243	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Voxilaprevir	89921642	Approved, Investigational	Autodock Vina, Glide, MD	Mpro	Catalytic pocket	10.3390/ijms21103626
Alprazolam	2118	Approved, Illicit, Investigational	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Carprofen	2581	Approved, Vet approved, Withdrawn	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Celecoxib	2662	Approved, Investigational	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Ethyl biscoumacetate	54685524	Withdrawn	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Perampanel	9924495	Approved	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Sarafloxacin	56208	Vet approved, Withdrawn	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Trovafloxacin	62959	Approved, Investigational, Withdrawn	Glide，FRED, Autodock Vina	Mpro	Catalytic pocket	10.3390/ijms21113793
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Hesperidin	10621	Approved, Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
ledipasvir	67505836	Approved	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
ledipasvir	67505836	Approved	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
ledipasvir	67505836	Approved	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
ledipasvir	67505836	Approved	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Ledipasvir	67505836	Approved	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Paritaprevir	45110509	Approved, Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
Simeprevir	24873435	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	PL-PRO	S3/S4 pockets	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1007/s40200-020-00546-9
TMC-310911	53361968	Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1007/s40200-020-00546-9
Chlorhexidine	9552079	Approved, Vet approved	Molegro virtualdocker software 6.0 (MVD)	RdRp	Catalytic pocket	10.1016/j.mjafi.2020.05.005
Remdesivir	121304016	Approved, Investigational	Molegro virtualdocker software 6.0 (MVD)	RdRp	Catalytic pocket	10.1016/j.mjafi.2020.05.005
Amodiaquine	2165	Approved, Investigational	Autodock 4.2	Mpro	Catalytic pocket	10.3390/ijms21113922
Glecaprevir	66828839	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1042/BSR20201256
Maraviroc	3002977	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1042/BSR20201256
(4Z,6E)‐1,5‐dihydroxy‐1,7‐bis(4‐hydroxyphenyl)hepta‐4,6‐dien‐3‐one	DDC43	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1776157
Tetrahydroxycurcumin	129762283	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1776157
DTQ (Dithymoquinone)	398941	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.1080/07391102.2020.1775129
Lopinavir	92727	Approved	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2020.06.016
Ritonavir	392622	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2020.06.016
Tipranavir	54682461	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2020.06.016
Berberine	2353	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Bicylogermecrene	DDC44	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Crysophanic acid	10208	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Hesperetin	72281	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Indican	441564	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Indigo	10215	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Indirubin	10177	Investigational	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Rhein	10168	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Tryptanthrine	73549	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
β-caryophyllene	5281515	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
β-sitosterol	222284	Experimental	Autodock Vina	Mpro	Catalytic pocket	10.1007/s13659-020-00253-1
Saquinavir	441243	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5280343	DDC48	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5280445	DDC47	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5280805	DDC46	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5280863	DDC49	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
TCM5458190	DDC50	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779128
Paromomycin	165580	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.ijid.2020.06.063
Paromomycin	165580	Approved, Investigational	Glide, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.ijid.2020.06.063
Betamethasone	9782	Approved, Vet approved	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
Dexamethasone	5743	Approved, Investigational, Vet approved	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
ECG (Epigallocatechin)	107905	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
EGCG (Epigallocatechin gallate)	65064	Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
GCG (Gallocatechin gallate)	199472	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1779818
IH-009	DDC51	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-015	DDC52	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-017	DDC53	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-020	DDC54	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-023	DDC55	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-027	DDC56	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-037	DDC57	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-038	DDC58	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-040	DDC59	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-043	DDC60	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-046	DDC61	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
IH-047	DDC62	Drug-like	QSAR based virtual screening, Autodock Vina	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1780946
Cucurbitacin E	5281319	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1778537
Orientin	5281675	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1778537
Paritaprevir	45110509	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1782768
Simeprevir	24873435	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1782768
Calycin	54694371	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10118-x
Rhizocarpic acid	54733074	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10118-x
Phenformin	8249	Approved, Investigational, Withdrawn	Glide, MD	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1784291
Quercetin	5280343	Experimental, Investigational	Glide, MD	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1784291
Ritonavir	392622	Approved, Investigational	Glide, MD	PL-PRO	S3/S4 pockets	10.1080/07391102.2020.1784291
ABT450 (Paritaprevir)	45110509	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Asunaprevir	16076883	Approved, Investigational, Withdrawn	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
CGP42112A	123794	Drug-like	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Galidesivir	10445549	Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Indinavir	5362440	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Lopinavir	92727	Approved	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Marboran	667492	Experimental	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Remdesivir	121304016	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Ritonavir	392622	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117652
Hydroxyxhloroquine	DDC63	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.molstruc.2020.128595
TMB607	513956	Investigational	induced fit docking, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1786459
TMC-310911	53361968	Investigational	induced fit docking, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1786459
Galidesivir	10445549	Investigational	MOE	RdRp	Catalytic pocket	10.1186/s12967-020-02439-0
Remdesivir	121304016	Approved, Investigational	MOE	RdRp	Catalytic pocket	10.1186/s12967-020-02439-0
Ribavirin	37542	Approved	MOE	RdRp	Catalytic pocket	10.1186/s12967-020-02439-0
Sofosbuvir	45375808	Approved	MOE	RdRp	Catalytic pocket	10.1186/s12967-020-02439-0
BMS195614	445091	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
Eptifibatide acetate	123610	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
GNF-5	44129660	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
GR 127935 hydrochloride hydrate	11497466	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
GSK1838705A	25182616	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
KT185	53364498	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
KT203	53364510	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
RS504393	9953769	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
RS504393	9953769	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
TNP	16760513	Drug-like	Autodock Vina, MD	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fimmu.2020.01664
Z1302426228	DDC66	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z1343129850	DDC67	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z16215674	DDC68	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z2228348553	DDC65	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z2239044677	DDC70	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z2760938911	DDC69	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z56786758	DDC71	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Z595015370	DDC64	Drug-like	Glide	nsp15	Catalytic pocket	10.1016/j.imu.2020.100392
Montelukast	5281040	Approved	Protein‐Ligand ANT System (PLANTS)	Mpro	Catalytic pocket	10.1002/jmv.26299
Montelukast	5281040	Approved	Protein‐Ligand ANT System (PLANTS)	RdRp	Catalytic pocket	10.1002/jmv.26299
Acarbose	41774	Drug-like	SiteMap, Glide, MD	nsp1	Predicted binding site 1	10.1007/s12038-020-00069-8
Brivudine	446727	Approved, Investigational	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Cidofovir	60613	Approved	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Edoxudine	66377	Approved, Investigational, Withdrawn	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Esculin	5281417	Approved	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Glycyrrhizic Acid	14982	Approved, Experimental	SiteMap, Glide, MD	nsp1	Predicted binding site 1	10.1007/s12038-020-00069-8
Iopromide	3736	Approved	SiteMap, Glide, MD	nsp1	Predicted binding site 1	10.1007/s12038-020-00069-8
Remdesivir	121304016	Approved, Investigational	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
SN00003832	DDC73	Drug-like	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
SN00003849	DDC72	Drug-like	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
SN00216190	DDC74	Drug-like	SiteMap, Glide, MD	nsp1	Predicted binding site 2	10.1007/s12038-020-00069-8
Amprenavir	65016	Approved, Investigational	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Ceftazidime	5481173	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Ceftin	6321416	Drug-like	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Indinavir	5362440	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Ivermectin	6321424	Drug-like	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Neomycin	8378	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1792344
Cobicistat	25151504	Approved	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1791958
DB02388	447873	Experimental	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1791958
2-(2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl)phenol	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.1080/07391102.2020.1794969
2-(2-amino-5-(naphthalen-2-yl)pyrimidin-4-yl)phenol	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.1080/07391102.2020.1794969
2-(2-amino-5-(p-tolyl) pyrimidin-4-yl)phenol	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.1080/07391102.2020.1794969
Examorelin	6918297	Drug-like	Glide	RdRp	Catalytic pocket	10.1016/j.heliyon.2020.e04502
Lypressin	644076	Approved	Glide	RdRp	Catalytic pocket	10.1016/j.heliyon.2020.e04502
Ornipressin	14257660	Experimental	Glide	RdRp	Catalytic pocket	10.1016/j.heliyon.2020.e04502
Polymixin B1	4868	Drug-like	Glide	RdRp	Catalytic pocket	10.1016/j.heliyon.2020.e04502
Burixafor	44479007	Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Diniprofylline	71692	Drug-like	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Edotecarin	9808998	Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Fluprofylline	65636	Drug-like	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Lividomycin	72394	Experimental	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
MLN-4760	448281	Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Pemetrexed	135410875	Approved, Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Quisinostat	11538455	Investigational	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Spirofylline	3086451	Drug-like	MTiOpenScreen	ACE2	Catalytic pocket	10.1016/j.jmgm.2020.107697
Alatrofloxacin	3086677	Approved, Withdrawn	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Alatrofloxacin	3086677	Approved, Withdrawn	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Batefenterol	10372836	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Batefenterol	10372836	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Batefenterol	10372836	Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
CP-609754	46208720	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
CP-609754	46208720	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Danofloxacin	71335	Experimental, Vet approved	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Difloxacin	56206	Vet approved	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Dovitinib	135398510	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Elvitegravir	5277135	Approved	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Elvitegravir	5277135	Approved	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Garenoxacin	124093	Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
GSK-256066	9827968	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
GSK-256066	9827968	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
LGD-2226	11560224	Experimental	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Oxolinic acid	4628	Experimental	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Oxolinic acid	4628	Experimental	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Oxolinic acid	4628	Experimental	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Pelitinib	6445562	Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Quarfloxin	11635763	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Quarfloxin	11635763	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Quinoline,1,2,3,4-tetrahydro-1-[(2-phenylcyclopropyl)sulfonyl]-trans-(8CI)	98459	Drug-like	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Rebamipide	5042	Approved, Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Rilapladib	9918381	Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Rilapladib	9918381	Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Rilapladib	9918381	Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Rilapladib	9918381	Investigational	iGEMDOCK,Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Saquinavir	441243	Approved, Investigational	iGEMDOCK,Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.3389/fmicb.2020.01796
Saquinavir	441243	Approved, Investigational	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Saquinavir	441243	Approved, Investigational	iGEMDOCK,Autodock Vina	RdRp	Catalytic pocket	10.3389/fmicb.2020.01796
Sitafloxacin	461399	Drug-like	iGEMDOCK,Autodock Vina	Mpro	Catalytic pocket	10.3389/fmicb.2020.01796
Calendoflaside	14238620	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1796799
Isorhamnetin-3-O-beta-D-Glucoside	5318645	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1796799
Rutin	5280805	Approved, Experimental, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1796799
Aclerasteride	Not available	Drug-like	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
Anatibant	9831652	Investigational	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Aplidin	73313844	Drug-like	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
BMSC‐0013	46936399	Drug-like	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Brilacidin	25023695	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Candesartan Cilexetil	2540	Approved	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Carumonam	6540466	Experimental	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
Cilazapril	56330	Approved	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Darolutamide	67171867	Approved, Investigational	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
DB02747	5288637	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
DB03082	448605	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
DB03311	448662	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
DB04692	23304231	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
DB05616	9846537	Investigational	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
DB07451	445332	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
DB07533	137349058	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
DB07665	9867609	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
DB08656	24941262	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
ENMD‐981693	DDC75	Drug-like	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Eribaxaban	11634458	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Felypressin	14257662	Experimental	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Flovagatran	Not available	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Granotapide	11607299	Investigational	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
Indinavir	5362440	Approved	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Indisulam	216468	Investigational	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Picotamide	4814	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Pilaralisib	56599306	Investigational	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Pralatrexate	148121	Approved, Investigational	ICM software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/minf.202000115
Propamidine	4949	Approved	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Rebamipide	5042	Approved, Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Ritonavir	392622	Approved, Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Samatasvir	58310140	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Saquinavir	441243	Approved, Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Sovaprevir	53362096	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Tiracizine	71264	Experimental	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Tomivosertib	118598754	Investigational	ICM software	Mpro	Catalytic pocket	10.1002/minf.202000115
Zabofloxacin	10388396	Drug-like	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
Ziprasidone	60854	Approved	ICM software	PL-PRO	S3/S4 pockets	10.1002/minf.202000115
2-Hydroxyseneganolide	102019659	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
7-Deacetyl-7-benzoylgedunin	52952112	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.compbiomed.2020.103936
7-Deacetyl-7-benzoylgedunin	52952112	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
7-Deacetylgedunin	3034112	Drug-like	Autodock Vina, MD	PL-PRO	S1/S2 pockets	10.1016/j.compbiomed.2020.103936
7-Deacetylgedunin	3034112	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Azadiradionolide	70697889	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Corosolic acid	6918774	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Epoxyazadiradione	49863985	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Gedunin	12004512	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Gedunin	12004512	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina, MD	PL-PRO	S1/S2 pockets	10.1016/j.compbiomed.2020.103936
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Glycyrrhizic acid	14982	Approved, Experimental	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Glycyrrhizinic acid	14982	Approved, Experimental	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Limonin	179651	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Limonin	179651	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Limonin glucoside	24820753	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Maslinic acid	73659	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Maslinic acid	73659	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Obacunone	119041	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Obacunone	119041	Drug-like	Autodock Vina, MD	PL-PRO	S1/S2 pockets	10.1016/j.compbiomed.2020.103936
Obacunone	119041	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Obacunone	119041	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
Oleanane	9548717	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.compbiomed.2020.103936
Ursolic acid	64945	Experimental	Autodock Vina, MD	PL-PRO	S1/S2 pockets	10.1016/j.compbiomed.2020.103936
Ursolic acid	64945	Experimental	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.compbiomed.2020.103936
EGCG	65064	Investigational	Autodock 4.2	RdRp	Catalytic pocket	10.1080/07391102.2020.1796810
Theaflavin 3,3'-digallate	136277567	Drug-like	Autodock 4.2	RdRp	Catalytic pocket	10.1080/07391102.2020.1796810
Theaflavin-3’-gallate	DDC76	Drug-like	Autodock 4.2	RdRp	Catalytic pocket	10.1080/07391102.2020.1796810
Theaflavin-3’-O-gallate	71307578	Drug-like	Autodock 4.2	RdRp	Catalytic pocket	10.1080/07391102.2020.1796810
Baicalin	64982	Drug-like	Autodock 4.2, PatchDock	S-glycoprotein	S2 subunit	10.33263/BRIAC111.84828501
Compound-1	DDC77	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-10	DDC78	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-11	DDC79	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-12	DDC80	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-13	DDC81	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-14	DDC82	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-15	DDC83	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-16	DDC84	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-17	DDC85	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-18	DDC86	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-19	DDC87	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-2	DDC88	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-20	DDC89	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-3	DDC90	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-4	DDC91	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-5	DDC92	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-6	DDC93	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-7	DDC94	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-8	DDC95	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Compound-9	DDC96	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Iodixanol	3724	Approved	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Iotrolan	3738	Approved	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Nelfinavir	64143	Approved	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Pralmorelin	6918245	Drug-like	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Ritonavir	392622	Approved, Investigational	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Saquinavir	441243	Approved, Investigational	pharmacophore-based screening,Glide, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10130-1
Dipyridamole	3108	Approved	Glide,Free energy perturbation	Mpro	Catalytic pocket	10.1016/j.apsb.2020.04.008
Cangrelor	9854012	Approved	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Cobicistat	25151504	Approved	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Cyclosieversiodide-A	DDC97	Drug-like	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Fortovase (Saquinavir)	441243	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Hopeaphenol	495605	Drug-like	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
Iopromide	3736	Approved	Glide	Mpro	Catalytic pocket	10.1080/07391102.2020.1798286
(4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid	103832951	Drug-like	Unknown	Mpro	Catalytic pocket	10.1016/j.molliq.2020.113968
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate	445794	Drug-like	Unknown	Mpro	Catalytic pocket	10.1016/j.molliq.2020.113968
Ritonavir	392622	Approved, Investigational	Unknown	Mpro	Catalytic pocket	10.1016/j.molliq.2020.113968
Berberine	2353	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1803968
3,4,5-Tri-O-galloylquinic acid	127406	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Calonysterone	101281312	Drug-like	Autodock Vina, MD	PL-PRO	S3/S4 pockets	10.1016/j.arabjc.2020.08.004
Chrysophanol 8-(6-galloylglucoside)	78384671	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Chrysophanol 8-(6-galloylglucoside)	78384671	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Isocodonocarpine	DDC98	Drug-like	Autodock Vina, MD	PL-PRO	S3/S4 pockets	10.1016/j.arabjc.2020.08.004
Iso-mulbel-rochromene	196583	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Kaempferol 7-(6″-galloylglucoside)	74978085	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Luteolin 7-rutinoside	44258082	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.arabjc.2020.08.004
Withanolide A	11294368	Drug-like	Autodock Vina, MD	PL-PRO	S3/S4 pockets	10.1016/j.arabjc.2020.08.004
Diosgenin	99474	Drug-like	Autodock 4.2	Mpro	Catalytic pocket	10.1016/j.jff.2020.104149
Diosgenin	99474	Drug-like	Autodock Vina	ACE2	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jff.2020.104149
Diosgenin	99474	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.jff.2020.104149
Diosgenin	99474	Drug-like	Autodock Vina	RdRp	Catalytic pocket	10.1016/j.jff.2020.104149
Birinapant	49836020	Investigational	FlexX	Mpro	Catalytic pocket	10.1080/07391102.2020.1805019
Dynasore	135533054	Drug-like	FlexX	Mpro	Catalytic pocket	10.1080/07391102.2020.1805019
Leucovorin	135403648	Approved	FlexX	Mpro	Catalytic pocket	10.1080/07391102.2020.1805019
Mitoxantrone	4212	Approved, Investigational	FlexX	Mpro	Catalytic pocket	10.1080/07391102.2020.1805019
(R)-boceprevir	10324367	Approved, Withdrawn	SCARdock, Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.csbj.2020.08.016
(S)-boceprevir	10324367	Approved, Withdrawn	SCARdock, Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.csbj.2020.08.016
Aceneuramic acid	14017587	Investigational	SCARdock, Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.csbj.2020.08.016
Lodoxamide	44564	Approved	SCARdock, Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.csbj.2020.08.016
CM02	DDC99	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
CM06	DDC100	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
CM07	DDC101	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine	62755740	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
SFY (Sulfapyridine)	5336	Approved	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
T1J	787400	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
T47	19325187	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
T7D	20754800	Drug-like	Surflex-Dock, optimize, MD	Mpro	Catalytic pocket	10.3390/v12090942
Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte	44257986	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Somniferine	14106343	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Tinocordiside	177384	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Ursolic acid	64945	Experimental	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Vicenin	3084407	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Withanoside V	10700345	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1810778
Mearnsitrin	6918652	Drug-like	Molecular Operating Environment® 2019 program	Mpro	Catalytic pocket	10.1039/D0RA05679K
Myricitrin	5281673	Drug-like	Molecular Operating Environment® 2019 program	Mpro	Catalytic pocket	10.1039/D0RA05679K
Quercetin 3-O-β-D-glucoside	5280804	Investigational	Molecular Operating Environment® 2019 program	Mpro	Catalytic pocket	10.1039/D0RA05679K
Rutin	5280805	Approved, Experimental, Investigational	Molecular Operating Environment® 2019 program	Mpro	Catalytic pocket	10.1039/D0RA05679K
Apixaban	10182969	Approved	GOLD	Mpro	Catalytic pocket	10.1016/j.lfs.2020.117963
Ivermectin	6321424	Drug-like	Autodock Vina	S-glycoprotein	ACE2:S-glycoprotein	10.21873/invivo.12134
Boceprevir	10324367	Approved, Withdrawn	Fluorescence resonance energy transfer (FRET) enzymatic assays	Mpro	Catalytic pocket	10.1038/s41467-020-18233-x
GC376	71481119	Drug-like	Fluorescence resonance energy transfer (FRET) enzymatic assays	Mpro	Catalytic pocket	10.1038/s41467-020-18233-x
4-(3,4-Dihydroxyphenyl)-7-methoxy-5-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-2H-1-benzopyran-2-one	DDC103	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Kaempferol 3-O-β–rutinoside	DDC102	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Peonidin 3-O-glucoside	443654	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Quercetin 3-O-α-L-arabinopyranoside	DDC104	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Quercetin-3-D-xyloside	5878729	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1080/07391102.2020.1817787
Toremifene	3005573	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	S2 subunit	10.1021/acs.jproteome.0c00397
Toremifene	3005573	Approved, Investigational	Autodock Vina, MD	nsp14	Methyltransferase active site	10.1021/acs.jproteome.0c00397
Doxycycline	54671203	Approved, Investigational, Vet approved	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.lfs.2020.118080
Minocycline	54675783	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.lfs.2020.118080
Aprepitant	135413536	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
Arbutin	440936	Approved	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
Barnidipine	443869	Experimental	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
Terbutaline	5403	Approved	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
Tipiracil	6323266	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.arcmed.2020.09.013
7-methyl-guanosine-5′-triphosphate-5′-guanosine	135442196	Experimental	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Fidaxomicin	10034073	Approved	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Ivermectin	6321424	Drug-like	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Rifabutin	135398743	Approved, Investigational	Autodock Vina, PharmaGIST, ZINCPharmer, MD	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Rifapentine	135403821	Approved, Investigational	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
ZINC09128258	ZINC09128258	Drug-like	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
ZINC09883305	ZINC09883305	Drug-like	Autodock Vina, ZINCPharmer	RdRp	Catalytic pocket	10.1016/j.ijbiomac.2020.09.098
Salvanolic acid A	Not available	Drug-like	Autodock Vina, XP docking	Mpro	Catalytic pocket	10.2174/1570163817999200918103705
Dihydroergocryptine	114948	Approved	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Enasidenib	89683805	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Irinotecan	60838	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Levomefolic acid	135398561	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Nilotinib	644241	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Siponimod	44599207	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
Sorafenib	216239	Approved, Investigational	MOE (pharmacophore-based search), Autodock Vina	PL-PRO	S3/S4 pockets	10.7717/peerj.9965
2,3‐Dihydrowithaferin A	15411208	Drug-like	Autodock 4.2, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1002/ptr.6868
Withanolide R	101281364	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1002/ptr.6868
Amphotericin B	5280965	Approved, Investigational	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Diammonium Glycyrrhizinate	656656	Drug-like	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Digitoxin	441207	Approved, Investigational	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Ivermectin	6321424	Drug-like	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Rapamycin	5284616	Approved, Investigational	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Rifaximin	6436173	Approved, Investigational	Autodock 4.2	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1824816
Cilostazol	2754	Approved, Investigational	Molecular Docking Server (https://www.dockingserver.com)	Mpro	Catalytic pocket	10.1002/ddr.21743
Cilostazol	2754	Approved, Investigational	Molecular Docking Server (https://www.dockingserver.com)	S-glycoprotein	S2 subunit	10.1002/ddr.21743
DOX	DDC105	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1089/omi.2020.0071
Halofantrine	37393	Approved	Glide	Mpro	Catalytic pocket	10.1089/omi.2020.0071
Mefloquine	4046	Approved, Investigational	Glide	Mpro	Catalytic pocket	10.1089/omi.2020.0071
Compound-132531950	132531950	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-134815261	134815261	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-15942730	15942730	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-441243 (Saquinavir)	441243	Approved, Investigational	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-446837 (JE-2147)	446837	Experimental	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-451415 (Aclarubicin)	451415	Investigational	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-46178275	46178275	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-53361968 (TMC-310911)	53361968	Investigational	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-644196	644196	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound-9828551	9828551	Drug-like	Surflex-Dock ,Autodock Vina, MD	Mpro	Catalytic pocket	10.1038/s41598-020-74468-0
Compound 11	DDC111	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	RdRp	Catalytic pocket	10.1080/07391102.2020.1835719
Compound 14	DDC109	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1835719
Compound 23	DDC106	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1835719
Compound 6	DDC110	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	RdRp	Catalytic pocket	10.1080/07391102.2020.1835719
Compound 7	DDC108	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1835719
Compound 8	DDC107	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2020.1835719
Compounds 25 (calebin-A)	637429	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1835719
Compounds 4 (1-(4-hydroxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione)	68738786	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1835719
Compounds 6 (tetrahydroxycurcumin)	129762283	Drug-like	The Maestro Molecular Modeling platform (Version11.8), MD	Mpro	Catalytic pocket	10.1080/07391102.2020.1835719
Bedaquiline	5388906	Approved	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Boceprevir	10324367	Approved, Withdrawn	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Efonidipine	119171	Experimental	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Lercanidipine	65866	Approved, Investigational	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Manidipine	4008	Approved, Investigational	Glide, AutoDock Vina, AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1021/acsmedchemlett.0c00521
Baicalein	5281605	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Columbin	188289	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Ganodermanontriol	3001811	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Jatrorrhizine	72323	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Meloxicam	54677470	Approved, Vet approved	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Myricetin	5281672	Experimental	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Nafamostat	4413	Investigational	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Proanthocyanidin A2	124025	Drug-like	Autodock Vina	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2020.173688
Amrubicin	3035016	Investigational	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Bromocriptine	31101	Approved, Investigational	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Daunorubicin	30323	Approved	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Ergoloid (Dihydroergocristine)	107715	Approved, Experimental	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Ergotamine	8223	Approved	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
ketotifen-N-glucuronide	131769917	Drug-like	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Meclocycline	54676539	Investigational	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
N-trifluoroacetyladriamycin	73551	Drug-like	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
ZINC14880001 (5a-reductase-inhibitor)	ZINC14880001	Drug-like	iDock, MD	Mpro	Catalytic pocket	10.1016/j.compbiolchem.2020.107325
Top1Comp	DDC112	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 2	10.1016/j.molliq.2020.114734
Top2Comp	DDC113	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 1	10.1016/j.molliq.2020.114734
Top3Comp	DDC114	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 2	10.1016/j.molliq.2020.114734
Top4Comp	DDC115	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 3	10.1016/j.molliq.2020.114734
Top5Comp	DDC116	Drug-like	Autodock 4.2, MD	Nucleoprotein	Predicted binding site 2	10.1016/j.molliq.2020.114734
Amprenavir	65016	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Atazanavir	148192	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Darunavir	213039	Approved	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Fosamprenavir	131536	Approved	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Indinavir	5362440	Approved	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Lopinavir	92727	Approved	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Paritaprevir	45110509	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Ritonavir	392622	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Saquinavir	441243	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Tipranavir	54682461	Approved, Investigational	Machine learning model, patchdock (https://bioinfo3d.cs.tau.ac.il/PatchDock/)	Mpro	Catalytic pocket	10.1371/journal.pone.0241543
Broussoflavonol F	9866908	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1016/j.jksus.2020.101234
Glyasperin A	5481963	Drug-like	Autodock Vina	Mpro	Catalytic pocket	10.1016/j.jksus.2020.101234
Eltrombopag	135449332	Approved	Autodock Vina	S-glycoprotein	ACE2:S-glycoprotein	10.1016/j.meegid.2020.104419
Curcumin	969516	Investigational	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Diosgenin	99474	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Ethyl brevifolincarboxylate	5487248	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Glycyrrhizic acid	14982	Approved, Experimental	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Ladanein	3084066	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Quercitrin	5280459	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Theaflavin	135403798	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
U18666A	9954082	Drug-like	Autodock 4.2	Nucleoprotein	Predicted binding site 4	10.5808/GI.2020.18.4.e43
Boceprevir	10324367	Approved, Withdrawn	iGEMDOCK,Protease Inhibition Assays, Cytotoxicity Assays, Antiviral Cytopathic Effect Assays	Mpro	Catalytic pocket	10.1021/acsnano.0c07383
Nelfinavir	64143	Approved	iGEMDOCK,Protease Inhibition Assays, Cytotoxicity Assays, Antiviral Cytopathic Effect Assays	Mpro	Catalytic pocket	10.1021/acsnano.0c07383
Telaprevir	3010818	Approved, Withdrawn	iGEMDOCK,Protease Inhibition Assays, Cytotoxicity Assays, Antiviral Cytopathic Effect Assays	Mpro	Catalytic pocket	10.1021/acsnano.0c07383
Ritonavir	392622	Approved, Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s10930-020-09945-6
TMC-310911	53361968	Investigational	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s10930-020-09945-6
ChloViD2020	Not available	Drug-like	Autodock Vina	RdRp	Catalytic pocket	10.1007/s11030-020-10169-0
CoViTris2020	Not available	Drug-like	Autodock Vina	RdRp	Catalytic pocket	10.1007/s11030-020-10169-0
D1	DDC117	Drug-like	Classification-based QSAR, Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10166-3
D2	DDC118	Drug-like	Classification-based QSAR, Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10166-3
D3	DDC119	Drug-like	Classification-based QSAR, Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10166-3
D4	DDC120	Drug-like	Classification-based QSAR, Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s11030-020-10166-3
Acalabrutinib	71226662	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Aripiprazole	60795	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Benperidol	16363	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Brexpiprazole	11978813	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Canagliflozin	24812758	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Capmatinib	25145656	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Dolutegravir	54726191	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Domperidone	3151	Approved, Investigational, Vet approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Droperidol	3168	Approved, Vet approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Glipizide	3478	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Glyburide	3488	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Grapiprant	11677589	Investigational, Vet approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Imatinib	5291	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Lasmiditan	11610526	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Netarsudil	66599893	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Niraparib	24958200	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Paliperidone	115237	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Perampanel	9924495	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Pexidartinib	25151352	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Raltegravir	54671008	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Regorafenib	11167602	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Risdiplam	118513932	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Risperidone	5073	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Sertindole	60149	Approved, Investigational, Withdrawn	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Sorafenib	216239	Approved, Investigational	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Tedizolid phosphate	11476460	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Vilazodone	6918314	Approved	Autodock Vina, Autodock 4.2	DHODH	Catalytic pocket	10.1093/bib/bbaa379
Alvesco	6918155	Approved, Investigational	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Avodart	6918296	Approved, Investigational	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Dihydroergotoxine	6420006	Drug-like	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Fluspirilene	3396	Approved, Investigational	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Troglitazone	5591	Approved, Investigational, Withdrawn	Autodock Vina, MD	nsp9	Predicted binding site	10.1080/07391102.2020.1871416
Di-O-acetyldemethoxy curcumin	Not available	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1080/07391102.2021.1873190
Di-O-acetyldemethoxy curcumin	Not available	Drug-like	Autodock Vina, MD	PAR-1	Active site	10.1080/07391102.2021.1873190
Hydrozinocurcumin	DDC121	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1080/07391102.2021.1873190
Hydrozinocurcumin	DDC121	Drug-like	Autodock Vina, MD	PAR-1	Active site	10.1080/07391102.2021.1873190
Cyanidin-3-O-glucoside	197081	Drug-like	Glide, MD	PL-PRO	S3/S4 pockets	10.1016/j.jmgm.2021.107851
Hypericin	3663	Drug-like	Glide, MD	PL-PRO	S3/S4 pockets	10.1016/j.jmgm.2021.107851
Rutin	5280805	Approved, Experimental, Investigational	Glide, MD	PL-PRO	S3/S4 pockets	10.1016/j.jmgm.2021.107851
Hinokiflavone	5281627	Drug-like	Autodock Vina	S-glycoprotein	S2 subunit	10.1016/j.virol.2021.01.015
Robustaflavone	5281694	Drug-like	Autodock Vina	S-glycoprotein	S2 subunit	10.1016/j.virol.2021.01.015
2-oxocadinan-3,6(11)-dien-12,7-olide (BODO)	Not available	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.bcab.2021.101924
2-oxocadinan-3,6(11)-dien-12,7-olide (BODO)	Not available	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.bcab.2021.101924
5-β-glucosyl-7-demethoxy-encecalin (5GDE)	Not available	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1016/j.bcab.2021.101924
5-β-glucosyl-7-demethoxy-encecalin (5GDE)	Not available	Drug-like	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.bcab.2021.101924
ZINC02123811	ZINC02123811	Drug-like	AutoDock Vina, MD	Mpro	Catalytic pocket	10.1016/j.sjbs.2021.01.040
cis-Annonacin	10698767	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.3389/fchem.2020.624716
5-methyl-hydrofolic acid	Not available	Drug-like	Autodock vina	PL-PRO	S3/S4 pockets	10.1007/s13337-020-00643-6
5-methyl-hydrofolic acid	Not available	Drug-like	Autodock vina	nsp15	Catalytic pocket	10.1007/s13337-020-00643-6
5-methyltetraydrofolic acid	DDC122	Drug-like	Autodock vina	S-glycoprotein	ACE2:S-glycoprotein	10.1007/s13337-020-00643-6
Folic Acid	135398658	Approved, Nutraceutical, Vet approved	Autodock vina	S-glycoprotein	ACE2:S-glycoprotein	10.1007/s13337-020-00643-6
Folic acid	135398658	Approved, Nutraceutical, Vet approved	Autodock vina	PL-PRO	S3/S4 pockets	10.1007/s13337-020-00643-6
Folic acid	135398658	Approved, Nutraceutical, Vet approved	Autodock vina	Mpro	Catalytic pocket	10.1007/s13337-020-00643-6
Folic acid	135398658	Approved, Nutraceutical, Vet approved	Autodock vina	nsp15	Catalytic pocket	10.1007/s13337-020-00643-6
Ginkgolide-A	9909368	Nutraceutical	Autodock vina	PL-PRO	S3/S4 pockets	10.1007/s13337-020-00643-6
Glisoxepide	32778	Investigational	Autodock vina	nsp15	Catalytic pocket	10.1007/s13337-020-00643-6
Magnesium Ascorbate	54682511	Approved, Nutraceutical	Autodock vina	Mpro	Catalytic pocket	10.1007/s13337-020-00643-6
NADH	DDC123	Drug-like	Autodock vina	nsp15	Catalytic pocket	10.1007/s13337-020-00643-6
Pimozide	16362	Approved	Autodock vina	Mpro	Catalytic pocket	10.1007/s13337-020-00643-6
Tetrahydrofolic acid	135444742	Nutraceutical	Autodock vina	S-glycoprotein	ACE2:S-glycoprotein	10.1007/s13337-020-00643-6
Compound 5h	DDC124	Drug-like	The quantitative VeroE6 cell-based assay with RNA-qPCR	Mpro	Catalytic pocket	10.1038/s41467-021-20900-6
GRL-1720	DDC125	Drug-like	The quantitative VeroE6 cell-based assay with RNA-qPCR, Glide	Mpro	Catalytic pocket	10.1038/s41467-021-20900-6
Glycyrrhizin	14982	Approved, Experimental	Autodock Vina, MD	Mpro	Catalytic pocket	10.3390/molecules26030674
Glycyrrhizin	14982	Approved, Experimental	Autodock Vina, MD	PL-PRO	S3/S4 pockets	10.3390/molecules26030674
Glycyrrhizin	14982	Approved, Experimental	Autodock Vina, MD	Nucleoprotein	Predicted binding site 1	10.3390/molecules26030674
Cefpiramide (CPM)	636405	Approved	Autodock Vina, MD	ACE2	Catalytic pocket	10.1016/j.micpath.2021.104762
Cyanidin-3-rutinoside	14034151	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralginsenoside B	101423532	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralginsenoside C	16655212	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralginsenoside E	101423533	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralginsenoside F	101423534	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Floralquinquenoside D	23652174	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
Galangin-3-rutinoside	51346152	Drug-like	Glide	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.33263/BRIAC115.1291612924
ChEMBL398869	136193068	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.ejps.2021.105744
ChEMBL398869	136193068	Drug-like	MOE, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.ejps.2021.105744
Curcumin	969516	Investigational	Glide, MD	Mpro	Catalytic pocket	10.1093/bib/bbaa428
Gartanin	5281633	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1093/bib/bbaa428
Robinetin	5281692	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1093/bib/bbaa428
LaBECar-1	DDC126	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-11	DDC133	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-17	DDC134	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-3	DDC127	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-4	DDC128	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-5	DDC129	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-6	DDC130	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-7	DDC131	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
LaBECFar-9	DDC132	Drug-like	ULMFit	Mpro	Catalytic pocket	10.1186/s13065-021-00737-2
Epigallocatechin-3-gallate (EGCG)	65064	Investigational	Autodock Vina, Surface plasmon resonance (SPR) binding assay and fluorescence resonance energy transfer (FRET)-based inhibition assay	Mpro	Catalytic pocket	10.1016/j.ijbiomac.2021.02.012
35c	DDC135	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jksus.2021.101352
36c	DDC136	Drug-like	MOE, MD	Mpro	Catalytic pocket	10.1016/j.jksus.2021.101352
Asunaprevir	16076883	Approved, Investigational, Withdrawn	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Boceprevir	10324367	Approved, Withdrawn	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Narlaprevir	11857239	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Paritaprevir	45110509	Approved, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Simeprevir	24873435	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Telaprevir	3010818	Approved, Withdrawn	Glide, MD	Mpro	Catalytic pocket	10.1021/acs.jcim.0c01457
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	Mpro	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	Mac1	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	Mac1	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	RdRp	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	RdRp	Catalytic pocket	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	nsp13	ATP binding site	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	nsp13	Nucleic acids binding site	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	nsp14	Exoribonuclease active site	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	nsp14	Methyltransferase active site	10.3390/biom11020216
Cichoriin	442101	Drug-like	COVID-19 Docking Server (https://ncov.schanglab.org.cn/)	Nucleoprotein	Predicted binding site 1	10.3390/biom11020216
Camostat	2536	Experimental	Glide, MD	TMPRSS2	Catalytic pocket	10.1007/s00044-021-02708-7
Baicalein-7-O-diglucoside	10077207	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s13721-020-00279-y
Chrysin-7-O-glucuronide	14135335	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s13721-020-00279-y
Oroxindin	3084961	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s13721-020-00279-y
Scutellarein	5281697	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.1007/s13721-020-00279-y
(2s,3r)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4h-chromen-4-one	72282	Drug-like	Autodock 4.2	S-glycoprotein	ACE2:S-glycoprotein	10.1016/j.molstruc.2021.130076
2-(Isoxazol-3-yl)-1,6,7,9-tetrahydroimidazo[4,5-d]pyrano[4,3-b]pyridine	135409387	Investigational	Autodock 4.2	S-glycoprotein	ACE2:S-glycoprotein	10.1016/j.molstruc.2021.130076
ZINC104875569	ZINC104875569	Drug-like	Autodock 4.2	S-glycoprotein	ACE2:S-glycoprotein	10.1016/j.molstruc.2021.130076
NANPDB15560508	Not available	Drug-like	AutoDock Vina, MD	Nucleoprotein	Predicted binding site 1	10.1080/07391102.2021.1882337
NANPDB21600010	Not available	Drug-like	AutoDock Vina, MD	Nucleoprotein	Predicted binding site 1	10.1080/07391102.2021.1882337
NANPDB533199741	Not available	Drug-like	AutoDock Vina, MD	Nucleoprotein	Predicted binding site 1	10.1080/07391102.2021.1882337
NANPDB637406	Not available	Drug-like	AutoDock Vina, MD	Nucleoprotein	Predicted binding site 1	10.1080/07391102.2021.1882337
Luteolin-7-glucoside-3′-glucuronide	44258136	Drug-like	PyRx, Autodock Vina, MD	Mpro	Catalytic pocket	10.1080/08927022.2021.1880576
Melitric acid A	10459878	Drug-like	PyRx, Autodock Vina, MD	ACE2	Catalytic pocket	10.1080/08927022.2021.1880576
3α‐Hydroxy‐3, 5‐dihydromonacolin L	15599309	Drug-like	OpenEye’s FRED	Mpro	Catalytic pocket	10.1111/jam.15031
Aspergillide B1	DDC137	Drug-like	OpenEye’s FRED	Mpro	Catalytic pocket	10.1111/jam.15031
Amikacin	37768	Approved, Investigational, Vet approved	Glide, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2021.01.016
Iodixanol	3724	Approved	Glide, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2021.01.016
Rutin	5280805	Approved, Experimental, Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2021.01.016
Troxerutin	5486699	Investigational	Glide, MD	Mpro	Catalytic pocket	10.1016/j.jiph.2021.01.016
Chloroquinetrithaizone (CQ-TrOne)	DDC138	Drug-like	HEX 8.0, MD	Mpro	Catalytic pocket	10.1016/j.crgsc.2021.100064
Cidofovir	60613	Approved	PatchDock, MD	Mpro	Catalytic pocket	10.1016/j.imu.2021.100531
Cidofovir	60613	Approved	PatchDock, MD	nsp9	RNA binding site	10.1016/j.imu.2021.100531
Cidofovir	60613	Approved	PatchDock, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.imu.2021.100531
Cidofovir	60613	Approved	PatchDock, MD	S-glycoprotein	S2 subunit	10.1016/j.imu.2021.100531
Darunavir	213039	Approved	PatchDock, MD	Mpro	Catalytic pocket	10.1016/j.imu.2021.100531
Darunavir	213039	Approved	PatchDock, MD	nsp9	RNA binding site	10.1016/j.imu.2021.100531
Darunavir	213039	Approved	PatchDock, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.imu.2021.100531
Darunavir	213039	Approved	PatchDock, MD	S-glycoprotein	S2 subunit	10.1016/j.imu.2021.100531
Indinavir	5362440	Approved	PatchDock, MD	Mpro	Catalytic pocket	10.1016/j.imu.2021.100531
Indinavir	5362440	Approved	PatchDock, MD	nsp9	RNA binding site	10.1016/j.imu.2021.100531
Indinavir	5362440	Approved	PatchDock, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.imu.2021.100531
Indinavir	5362440	Approved	PatchDock, MD	S-glycoprotein	S2 subunit	10.1016/j.imu.2021.100531
Sorivudine	5282192	Investigational	PatchDock, MD	Mpro	Catalytic pocket	10.1016/j.imu.2021.100531
Sorivudine	5282192	Investigational	PatchDock, MD	nsp9	RNA binding site	10.1016/j.imu.2021.100531
Sorivudine	5282192	Investigational	PatchDock, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1016/j.imu.2021.100531
Sorivudine	5282192	Investigational	PatchDock, MD	S-glycoprotein	S2 subunit	10.1016/j.imu.2021.100531
dPdZ	DDC139	Drug-like	GOLD, MD	RdRp	Catalytic pocket	10.1080/07391102.2021.1883112
BBB_26580140	DDC140	Drug-like	PyRx software 8.0	Mpro	Catalytic pocket	10.1016/j.molliq.2021.115636
SCHEMBL12616233	11959932	Drug-like	PyRx software 8.0	Mpro	Catalytic pocket	10.1016/j.molliq.2021.115636
SCHEMBL18616095	126675220	Drug-like	PyRx software 8.0	Mpro	Catalytic pocket	10.1016/j.molliq.2021.115636
SCHEMBL20148701	134506663	Drug-like	PyRx software 8.0	Mpro	Catalytic pocket	10.1016/j.molliq.2021.115636
Glycyrrhizin (GA)	14982	Approved, Experimental	AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1007/s11030-021-10188-5
Remdesivir (RDV)	121304016	Approved, Investigational	AutoDock 4.2, MD	Mpro	Catalytic pocket	10.1007/s11030-021-10188-5
Dehydroglyasperin C	480775	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1016/j.fct.2021.112057
Licochalcone D	10473311	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1016/j.fct.2021.112057
Liquiritin	503737	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1016/j.fct.2021.112057
Corilagin (RAI-S-37)	73568	Drug-like	Autodock Vina, MD	RdRp	Catalytic pocket	10.1016/j.apsb.2021.02.011
Nafamostat	4413	Investigational	PyRx (AutoDock 4 and AutoDockVina), MD	Mpro	Catalytic pocket	10.1016/j.molstruc.2021.130094
Nafamostat	4413	Investigational	PyRx (AutoDock 4 and AutoDockVina), MD	PL-PRO	S1/S2 pockets	10.1016/j.molstruc.2021.130094
VR23	73442847	Drug-like	PyRx (AutoDock 4 and AutoDockVina), MD	Mpro	Catalytic pocket	10.1016/j.molstruc.2021.130094
VR23	73442847	Drug-like	PyRx (AutoDock 4 and AutoDockVina), MD	PL-PRO	S1/S2 pockets	10.1016/j.molstruc.2021.130094
Amentoflavone	5281600	Drug-like	Autodock Vina, MD	nsp16	SAM binding site	10.1080/07391102.2021.1886174
Baicalin	64982	Drug-like	Autodock Vina, MD	nsp16	SAM binding site	10.1080/07391102.2021.1886174
Daidzin	107971	Experimental	Autodock Vina, MD	nsp16	SAM binding site	10.1080/07391102.2021.1886174
Luteoloside	5280637	Drug-like	Autodock Vina, MD	nsp16	SAM binding site	10.1080/07391102.2021.1886174
1,3-Dicaffeoylquinic acid	6474640	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
Echinacoside	5281771	Experimental	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
Inulin	DDC141	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
Levan N	440946	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
Quercetagetin 7-glucoside	44259796	Drug-like	Glide, MD	Mpro	Catalytic pocket	10.3390/v13020305
C3G	DDC144	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
C3G	DDC144	Drug-like	Autodock 4.2, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2021.1886993
EGCG	65064	Investigational	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
GRN	DDC143	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
GRN	DDC143	Drug-like	Autodock 4.2, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2021.1886993
HCR	DDC142	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
K7G	DDC145	Drug-like	Autodock 4.2, MD	Mpro	Catalytic pocket	10.1080/07391102.2021.1886993
K7G	DDC145	Drug-like	Autodock 4.2, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.1080/07391102.2021.1886993
CHEMBL1096281	46192186	Drug-like	Autodock Vina, MD	nsp1	40s ribosomal subunit binding site	10.1080/07391102.2021.1887763
CHEMBL175656	11408432	Drug-like	Autodock Vina, MD	nsp1	40s ribosomal subunit binding site	10.1080/07391102.2021.1887763
CHEMBL2022920	60145805	Drug-like	Autodock Vina, MD	nsp1	40s ribosomal subunit binding site	10.1080/07391102.2021.1887763
compound (10)	DDC154	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (2)	DDC146	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (3)	DDC147	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (4)	DDC148	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (5)	DDC149	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (6)	DDC150	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (7)	DDC151	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (8)	DDC152	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
compound (9)	DDC153	Drug-like	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
Curcumin	969516	Investigational	Glide, CovDock, MD	Mpro	Catalytic pocket	10.4018/IJQSPR.20210401.oa1
(2S)-5,7-dihydroxy-4′-methoxy-8-prenylflavanone	DDC156	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Broussoflavonol F	9866908	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Glyasperin A	5481963	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Isorhamnetin	5281654	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Sulabiroins A	DDC155	Drug-like	Autodock Vina	ACE2	Catalytic pocket	10.1016/j.jksus.2020.101297
Alvimopan	5488548	Approved, Investigational	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Alvimopan	5488548	Approved, Investigational	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Arbekacin	68682	Experimental, Investigational	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Arbekacin	68682	Experimental, Investigational	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Dequalinium	2993	Approved, Investigational	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Dequalinium	2993	Approved, Investigational	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Fleroxacin	3357	Experimental	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Fleroxacin	3357	Experimental	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Lopinavir	92727	Approved	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Lopinavir	92727	Approved	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Valrubicin	454216	Approved	Glide, MD	TMPRSS2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Valrubicin	454216	Approved	Glide, MD	ACE2	Catalytic pocket	10.1016/j.ejphar.2021.173922
Toruatone	DDC157	Drug-like	PatchDock docking tool	S-glycoprotein	S2 subunit	10.21203/rs.3.rs-140069/v1
20(29)-Lupene-3β-isoferulate	DDC160	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Bromotopsentin	183528	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Cissacapine	DDC158	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Octahydroeuclein	5273355	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Ornithosaponin A	101394575	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
P57 (glycoside)	DDC159	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Saundersioside G	10328225	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Scutiaquinone B	16115802	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Sodwanone R	15513433	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Sutherlandioside A	25137460	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Sutherlandioside C	25137617	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Sutherlandioside D	25137459	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-156623/v1
Bisindigotin	135545472	Drug-like	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-17720/v2
Digitoxin	441207	Approved, Investigational	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-17720/v2
Raltegravir	54671008	Approved	Autodock Vina	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-17720/v2
Racemoside A	102253062	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Racemoside B	102253063	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Shatavarin IX	101847690	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Withanoside V	10700345	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Withanoside VI	91827019	Drug-like	Autodock Vina, MD	Mpro	Catalytic pocket	10.21203/rs.3.rs-191629/v1
Silybin	31553	Experimental, Investigational	Cresset Flare software	Mpro	Catalytic pocket	10.21203/rs.3.rs-22687/v1
Silybin	31553	Experimental, Investigational	Cresset Flare software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-22687/v1
Silybin	31553	Experimental, Investigational	Cresset Flare software	RdRp	Catalytic pocket	10.21203/rs.3.rs-22687/v1
Withaferin A	265237	Drug-like	Cresset Flare software	Mpro	Catalytic pocket	10.21203/rs.3.rs-22687/v1
Withaferin A	265237	Drug-like	Cresset Flare software	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.21203/rs.3.rs-22687/v1
Withaferin A	265237	Drug-like	Cresset Flare software	RdRp	Catalytic pocket	10.21203/rs.3.rs-22687/v1
Epharanthine	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.26434/chemrxiv.11871402.v4
Ergoloid	10531	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.26434/chemrxiv.11871402.v4
Eriodictyol	440735	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.11871402.v4
Hypericin	3663	Drug-like	Autodock Vina, MD	S-glycoprotein	PPI surface (ACE2:S-glycoprotein)	10.26434/chemrxiv.11871402.v4
Isoniazid pyruvate	5369881	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.11871402.v4
Nitrofurantoin	6604200	Approved, Vet approved	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.11871402.v4
Pemirolast	Not available	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.11871402.v4
Lopinavir	92727	Approved	Autodock Vina	Mpro	Catalytic pocket	10.26434/chemrxiv.12049590.v1
Raltegravir	54671008	Approved	Autodock Vina	Mpro	Catalytic pocket	10.26434/chemrxiv.12049590.v1
Ritonavir	392622	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.26434/chemrxiv.12049590.v1
Tipranavir	54682461	Approved, Investigational	Autodock Vina	Mpro	Catalytic pocket	10.26434/chemrxiv.12049590.v1
Aliskiren	5493444	Approved, Investigational	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Darunavir	213039	Approved	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Dipyridamole	3108	Approved	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Metamizole	3111	Approved, Investigational, Withdrawn	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Mopidamol	26172	Drug-like	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Rolitetracycline	54682938	Approved	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Rosuvastatin	446157	Approved	Unknown	Mpro	Catalytic pocket	10.26434/chemrxiv.12061302.v1
Aliskiren	5493444	Approved, Investigational	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Capreomycin	135483770	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Carfilzomib	11556711	Approved, Investigational	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Ceftolozane	56843746	Drug-like	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Cobicistat	25151504	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Dronedarone	208898	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Isavuconazonium	6918606	Approved, Investigational	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Lopinavir	92727	Approved	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
Pradaxa	11434065	Drug-like	DOCK6, MD	Mpro	Catalytic pocket	10.26434/chemrxiv.12085083.v1
JPC-3210	90122671	Experimental	Autodock 4.2, Autodock Vina, SwissDock	Mpro	Catalytic pocket	10.26434/chemrxiv.12136002.v1
SJ-733	89508529	Investigational	Autodock 4.2, Autodock Vina, SwissDock	Mpro	Catalytic pocket	10.26434/chemrxiv.12136002.v1
Afatinib	10184653	Approved	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Bamifylline	16229	Experimental	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Binifibrate	68884	Drug-like	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Ezetimibe	150311	Approved	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Macimorelin acetate	71526737	Drug-like	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Rilmazafone	5069	Drug-like	E-pharmacophore based virtual screening, Glide	Mpro	Catalytic pocket	10.26434/chemrxiv.12199610.v1
Aclarubicin	451415	Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
AFN911	131750717	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Astemizole	2247	Approved, Withdrawn	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Atazanavir	148192	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Atracurium besylate	47320	Approved	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Candesartan	2541	Experimental	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Fosinopril	55891	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Grazoprevir	44603531	Approved	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Hydroxyitraconazole	108222	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Maraviroc	3002977	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Saquinavir	441243	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Saralasin	6324663	Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Senkti	DDC161	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Simeprevir	24873435	Drug-like	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Sonidegib	24775005	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Telaprevir	3010818	Approved, Withdrawn	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Tipranavir	54682461	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Vinorelbine	5311497	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Voacamine	11953931	Experimental	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
Zafirlukast	5717	Approved, Investigational	Autodock Vina, MD	S-glycoprotein	ACE2:S-glycoprotein	10.26434/chemrxiv.12482435.v1
favipiravir	492405	Approved, Investigational	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Galidesivir	10445549	Investigational	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Lamivudine	60825	Approved, Investigational	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Remdesivir	121304016	Approved, Investigational	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Ribavirin	37542	Approved	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
Sofosbuvir	45375808	Approved	DOCK6, MD	RdRp	Catalytic pocket	10.26434/chemrxiv.12886856
New1	DDC162	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New10	DDC171	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New2	DDC163	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New3	DDC164	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New4	DDC165	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New5	DDC166	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New6	DDC167	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New7	DDC168	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New8	DDC169	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
New9	DDC170	Drug-like	LSTM model, Autodock Vina	RdRp	Catalytic pocket	10.31219/osf.io/6kpbg
Name	ID	Sources	Methods	Target	Pocket	References

Target	Structures
nsp1	6ZLW 6ZM7 6ZME 6ZMI 6ZMO 6ZMT 6ZN5 6ZOJ 6ZOK 6ZON 6ZP4 7JQB 7JQC 7K3N 7K5I 7K7P
Mac1	5RS7 5RS8 5RS9 5RSB 5RSC 5RSD 5RSE 5RSF 5RSG 5RSH 5RSI 5RSJ 5RSK 5RSL 5RSM 5RSN 5RSO 5RSP 5RSQ 5RSR 5RSS 5RST 5RSU 5RSV 5RSW 5RSX 5RSY 5RSZ 5RT0 5RT1 5RT2 5RT3 5RT4 5RT5 5RT6 5RT7 5RT8 5RT9 5RTA 5RTB 5RTC 5RTD 5RTE 5RTF 5RTG 5RTH 5RTI 5RTJ 5RTK 5RTL 5RTM 5RTN 5RTO 5RTP 5RTQ 5RTR 5RTS 5RTT 5RTU 5RTV 5RTW 5RTX 5RTY 5RTZ 5RU0 5RU1 5RU2 5RU3 5RU4 5RU5 5RU6 5RU7 5RU8 5RU9 5RUA 5RUC 5RUD 5RUE 5RUF 5RUG 5RUH 5RUI 5RUJ 5RUK 5RUL 5RUM 5RUN 5RUO 5RUP 5RUQ 5RUR 5RUS 5RUT 5RUU 5RUV 5RUW 5RUX 5RUY 5RUZ 5RV0 5RV1 5RV2 5RV3 5RV4 5RV5 5RV6 5RV7 5RV8 5RV9 5RVA 5RVB 5RVC 5RVD 5RVE 5RVF 5RVG 5RVH 5RVI 5RVJ 5RVK 5RVL 5RVM 5RVN 5RVO 5RVP 5RVQ 5RVR 5RVS 5RVT 5RVU 5RVV 5S18 5S1A 5S1C 5S1E 5S1G 5S1I 5S1K 5S1M 5S1O 5S1Q 5S1S 5S1U 5S1W 5S1Y 5S20 5S22 5S24 5S26 5S27 5S28 5S29 5S2A 5S2B 5S2C 5S2D 5S2E 5S2F 5S2G 5S2H 5S2I 5S2J 5S2K 5S2L 5S2M 5S2N 5S2O 5S2P 5S2Q 5S2R 5S2S 5S2T 5S2U 5S2V 5S2W 5S2X 5S2Y 5S2Z 5S30 5S31 5S32 5S33 5S34 5S35 5S36 5S37 5S38 5S39 5S3A 5S3B 5S3C 5S3D 5S3E 5S3F 5S3G 5S3H 5S3I 5S3J 5S3K 5S3L 5S3M 5S3N 5S3O 5S3P 5S3Q 5S3R 5S3S 5S3T 5S3U 5S3V 5S3W 5S3X 5S3Y 5S3Z 5S40 5S41 5S42 5S43 5S44 5S45 5S46 5S47 5S48 5S49 5S4A 5S4B 5S4C 5S4D 5S4E 5S4F 5S4G 5S4H 5S4I 5S4J 5S4K 5S73 5S74 6VXS 6W02 6W6Y 6WCF 6WEN 6WEY 6WOJ 6YVA 6YWK 6YWL 6YWM 6Z5T 6Z6I 6Z72 7BF3 7BF4 7BF5 7BF6 7C33 7CZ4 7JME 7KG3 7KQO 7KQP 7KQW 7KR0 7KR1 7KXB 7LG7
PL-PRO	6W9C 6WRH 6WUU 6WX4 6WZU 6XA9 6XAA 6XG3 6YVA 7CJD 7CJM 7CMD 7D47 7D6H 7D7T 7JIR 7JIT 7JIV 7JIW 7JN2 7JRN 7KOJ 7KOK 7KOL 7KRX 7LBR 7LBS 7LLF 7LLZ 7LOS 7NFV
Mpro	5R7Y 5R7Z 5R80 5R81 5R82 5R83 5R84 5R8T 5RE4 5RE5 5RE6 5RE7 5RE8 5RE9 5REA 5REB 5REC 5RED 5REE 5REF 5REG 5REH 5REI 5REJ 5REK 5REL 5REM 5REN 5REO 5REP 5RER 5RES 5RET 5REU 5REV 5REW 5REX 5REY 5REZ 5RF0 5RF1 5RF2 5RF3 5RF4 5RF5 5RF6 5RF7 5RF8 5RF9 5RFA 5RFB 5RFC 5RFD 5RFE 5RFF 5RFG 5RFH 5RFI 5RFJ 5RFK 5RFL 5RFM 5RFN 5RFO 5RFP 5RFQ 5RFR 5RFS 5RFT 5RFU 5RFV 5RFW 5RFX 5RFY 5RFZ 5RG0 5RG1 5RG2 5RG3 5RGG 5RGH 5RGI 5RGJ 5RGK 5RGL 5RGM 5RGN 5RGO 5RGP 5RGQ 5RGR 5RGS 5RGT 5RGU 5RGV 5RGW 5RGX 5RGY 5RGZ 5RH0 5RH1 5RH2 5RH3 5RH4 5RH5 5RH6 5RH7 5RH8 5RH9 5RHA 5RHB 5RHC 5RHD 5RHE 5RHF 5RL0 5RL1 5RL2 5RL3 5RL4 5RL5 6LU7 6LZE 6M03 6M0K 6M2N 6M2Q 6W63 6W79 6WNP 6WQF 6WTJ 6WTK 6WTM 6WTT 6XA4 6XB0 6XB1 6XB2 6XBG 6XBH 6XBI 6XCH 6XFN 6XHM 6XHU 6XKF 6XKH 6XMK 6XOA 6XQS 6XQT 6XQU 6XR3 6Y2E 6Y2F 6Y2G 6Y84 6YB7 6YNQ 6YVF 6YZ6 6Z2E 6ZRT 6ZRU 7A1U 7ABU 7ADW 7AF0 7AGA 7AHA 7AK4 7AKU 7ALH 7ALI 7AMJ 7ANS 7AOL 7AP6 7APH 7AQE 7AQI 7AQJ 7AR5 7AR6 7ARF 7AVD 7AWR 7AWS 7AWU 7AWW 7AX6 7AXM 7AXO 7AY7 7B3E 7B83 7BB2 7BE7 7BFB 7BGP 7BQY 7BRO 7BRP 7BUY 7C2Q 7C2Y 7C6S 7C6U 7C7P 7C8B 7C8R 7C8T 7C8U 7CBT 7COM 7CWB 7CWC 7CX9 7D1M 7D1O 7D3I 7JFQ 7JKV 7JOY 7JP1 7JPY 7JPZ 7JQ0 7JQ1 7JQ2 7JQ3 7JQ4 7JQ5 7JR3 7JR4 7JST 7JU7 7JUN 7JVZ 7JYC 7K0F 7K3T 7K40 7K6D 7K6E 7KFI 7KHP 7KPH 7KVG 7KVL 7KVR 7KX5 7KYU 7L0D 7L10 7L11 7L12 7L13 7L14 7L5D 7LB7 7LBN 7LDX 7LFE 7LFP 7LKR 7LKS 7LKT 7LKU 7LKV 7LKW 7LKX 7LTJ 7NBR 7NBS 7NBY 7NEV
nsp9	6W4B 6W9Q 6WC1 6WXD
RdRp	6M71 6XEZ 6XQB 6YYT 7AAP 7B3B 7B3C 7B3D 7BTF 7BV1 7BV2 7BW4 7BZF 7C2K 7CTT 7CXM 7CXN 7CYQ 7D4F 7L1F
nsp13	5RL6 5RL7 5RL8 5RL9 5RLB 5RLC 5RLD 5RLE 5RLF 5RLG 5RLH 5RLI 5RLJ 5RLK 5RLL 5RLM 5RLN 5RLO 5RLP 5RLQ 5RLR 5RLS 5RLT 5RLU 5RLV 5RLW 5RLY 5RLZ 5RM0 5RM1 5RM2 5RM3 5RM4 5RM5 5RM6 5RM7 5RM8 5RM9 5RMA 5RMB 5RMC 5RMD 5RME 5RMF 5RMG 5RMH 5RMI 5RMJ 5RMK 5RML 5RMM 6XEZ 6ZSL 7CXM 7CXN 7CYQ
nsp14	/
nsp15	5S6X 5S6Y 5S6Z 5S70 5S71 5S72 6VWW 6W01 6WLC 6WXC 6X1B 6X4I 6XDH 7K0R 7K1L 7K1O 7K9P 7KEG 7KEH 7KF4
nsp16	6W4H 6W61 6W75 6WJT 6WKQ 6WKS 6WQ3 6WRZ 6WVN 6XKM 6YZ1 7BQ7 7C2I 7C2J 7JHE 7JIB 7JPE 7JYY 7JZ0 7KOA 7L6R 7L6T
S-glycoprotein	6LVN 6LXT 6LZG 6M0J 6M17 6M1V 6VSB 6VW1 6VXX 6VYB 6W41 6WPS 6WPT 6X29 6X2A 6X2B 6X2C 6X6P 6X79 6XC2 6XC3 6XC4 6XC7 6XCM 6XCN 6XDG 6XE1 6XEY 6XF5 6XF6 6XKL 6XKP 6XKQ 6XLU 6XM0 6XM3 6XM4 6XM5 6XR8 6XRA 6XS6 6YLA 6YM0 6YOR 6YZ5 6YZ7 6Z2M 6Z43 6Z97 6ZB4 6ZB5 6ZBP 6ZCZ 6ZDG 6ZDH 6ZER 6ZFO 6ZGE 6ZGG 6ZGH 6ZGI 6ZH9 6ZHD 6ZLR 6ZOW 6ZOX 6ZOY 6ZOZ 6ZP0 6ZP1 6ZP2 6ZP5 6ZP7 6ZWV 6ZXN 7A25 7A29 7A4N 7A5R 7A5S 7A91 7A92 7A93 7A94 7A95 7A96 7A97 7A98 7AD1 7B17 7BEH 7BEI 7BEJ 7BEK 7BEL 7BEM 7BEN 7BEO 7BEP 7BWJ 7BYR 7BZ5 7C01 7C2L 7C8D 7C8J 7C8V 7C8W 7CAB 7CAC 7CAH 7CAI 7CAK 7CAN 7CDI 7CDJ 7CH4 7CH5 7CHB 7CHC 7CHE 7CHF 7CHH 7CJF 7CM4 7CN9 7CT5 7CWL 7CWM 7CWN 7CWO 7CWS 7CWU 7D2Z 7D30 7DCC 7DCX 7DD2 7DD8 7DDD 7DDN 7DF3 7DF4 7DK3 7DK4 7DK5 7DK6 7DK7 7DMU 7DPM 7JJC 7JJI 7JJJ 7JMO 7JMP 7JMW 7JV2 7JV4 7JV6 7JVA 7JVB 7JVC 7JW0 7JWB 7JWY 7JX3 7JZL 7JZM 7JZN 7JZU 7K43 7K45 7K4N 7K8M 7K8S 7K8T 7K8U 7K8V 7K8W 7K8X 7K8Y 7K8Z 7K90 7K9Z 7KDG 7KDH 7KDI 7KDJ 7KDK 7KDL 7KE4 7KE6 7KE7 7KE8 7KE9 7KEA 7KEB 7KEC 7KFV 7KFW 7KFX 7KFY 7KGJ 7KGK 7KJ2 7KJ3 7KJ4 7KJ5 7KKK 7KKL 7KL9 7KLG 7KLH 7KLW 7KMB 7KMG 7KMH 7KMI 7KMK 7KML 7KMS 7KMZ 7KN5 7KN6 7KN7 7KNB 7KNE 7KNH 7KNI 7KS9 7KSG 7KXJ 7KXK 7KZB 7L02 7L06 7L09 7L0N 7L2C 7L3N 7L5B 7L7F 7L7K 7LCN 7LD1 7LOP 7ND3 7ND4 7ND5 7ND6 7ND7 7ND8 7ND9 7NDA 7NDB 7NDC 7NDD 7NEH
Nucleoprotein	6M3M 6VYO 6WJI 6WKP 6WZO 6WZQ 6YI3 6YUN 6ZCO 7ACS 7ACT 7C22 7CDZ 7CE0 7DE1 7KGO 7KGP 7KGQ 7KGR 7KGS 7KGT
ACE2	1R42 1R4L 2AJF 3D0G 3D0H 3D0I 3KBH 3SCI 3SCJ 3SCK 3SCL 6ACG 6ACJ 6ACK 6CS2 6LZG 6M0J 6M17 6M18 6M1D 6VW1 7A91 7A92 7A94 7A95 7A96 7A97 7A98 7BH9 7CT5 7DF4 7DMU 7JVO 7KJ2 7KJ3 7KJ4 7KMB 7KMS 7KMZ 7KNB 7KNE 7KNH 7KNI 7L0N 7L7F
TMPRSS2	7MEQ
DHODH	1D3G 1D3H 2B0M 2BXV 2FPT 2FPV 2FPY 2FQI 2PRH 2PRL 2PRM 2WV8 3F1Q 3FJ6 3FJL 3G0U 3G0X 3KVJ 3KVK 3KVL 3KVM 3U2O 3W7R 3ZWS 3ZWT 4IGH 4JGD 4JS3 4JTS 4JTT 4JTU 4LS0 4LS1 4LS2 4OQV 4RK8 4RKA 4RLI 4RR4 4YLW 4ZL1 4ZMG 5H2Z 5H73 5HIN 5HQE 5K9C 5K9D 5MUT 5MVC 5MVD 5TCE 5ZF4 5ZF7 5ZF8 5ZF9 5ZFA 5ZFB 6CJF 6CJG 6ET4 6FMD 6GK0 6IDJ 6J3B 6J3C 6JMD 6JME 6LP6 6LP7 6LP8 6LZL 6M2B 6OC0 6OC1 6QU7 6SYP 6VND 7K2U
PAR-1	1NRN 1NRO 1NRP 1NRQ 1NRR 3BEF 3HKI 3HKJ 3LU9 3VW7